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SPECS-ZINC00730319

 MMsINC code: MMs03934654
Type: Neutral
Formula: C25H23N3O5S2
SMILES:   s1cccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(S(=O)(=O)N2CCCC2
)cc1
InChI:   InChI=1/C25H23N3O5S2/c29-23(18-7-9-19(10-8-18)35(32,33)27-12-1-2-13-27)21-22(20-6-4-14-34-20)28(25(31)24(21)30)16-17-5-3-11-26-15-17/h3-11,14-15,22,30H,1-2,12-13,16H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.607 g/mol  logS: -4.64497  SlogP: 4.068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102441  Sterimol/B1: 3.77845  Sterimol/B2: 4.24735  Sterimol/B3: 5.04159
  Sterimol/B4: 6.67711  Sterimol/L: 18.4412 
 
 Surface and Volume Properties
  Accessible surface: 726.442  Positive charged surface: 443.226  Negative charged surface: 283.216  Volume: 445.75
  Hydrophobic surface: 545.375  Hydrophilic surface: 181.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03934655
SPECS-ZINC00730319


MMs03934656
SPECS-ZINC00730319


MMs03934657
SPECS-ZINC00730319