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OTAVA-ZINC00628550

 MMsINC code: MMs02555503
Type: Neutral
Formula: C25H19N3O5S
SMILES:   S(=O)(=O)(N(C(=O)c1cccnc1)c1ccc(OC)cc1)c1c2c3c(ccc2)C(=O)N(c
3cc1)C
InChI:   InChI=1/C25H19N3O5S/c1-27-21-12-13-22(19-6-3-7-20(23(19)21)25(27)30)34(31,32)28(17-8-10-18(33-2)11-9-17)24(29)16-5-4-14-26-15-16/h3-15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.509 g/mol  logS: -6.18445  SlogP: 3.8691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19952  Sterimol/B1: 3.20515  Sterimol/B2: 4.63002  Sterimol/B3: 6.15752
  Sterimol/B4: 7.35575  Sterimol/L: 15.6257 
 
 Surface and Volume Properties
  Accessible surface: 674.582  Positive charged surface: 422.085  Negative charged surface: 244.652  Volume: 408.875
  Hydrophobic surface: 541.422  Hydrophilic surface: 133.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.