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PUBCHEM-ZINC00908081

 MMsINC code: MMs02742714
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1c
cccc1
InChI:   InChI=1/C25H23N3O5S/c1-27(2)34(32,33)20-12-10-19(11-13-20)23(29)21-22(18-8-4-3-5-9-18)28(25(31)24(21)30)16-17-7-6-14-26-15-17/h3-15,21-22H,16H2,1-2H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -4.18426  SlogP: 2.8455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913178  Sterimol/B1: 2.93319  Sterimol/B2: 4.62474  Sterimol/B3: 4.92942
  Sterimol/B4: 6.20578  Sterimol/L: 17.4589 
 
 Surface and Volume Properties
  Accessible surface: 656.108  Positive charged surface: 438.469  Negative charged surface: 217.639  Volume: 424.125
  Hydrophobic surface: 478.991  Hydrophilic surface: 177.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.