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MAYBRIDGE-ZINC00143536

 MMsINC code: MMs02140086
Type: Neutral
Formula: C15H12N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1ocnc1)c1ccccc1
InChI:   InChI=1/C15H12N2O3S/c18-21(19,14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)15-10-16-11-20-15/h1-11,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.338 g/mol  logS: -4.25643  SlogP: 3.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110029  Sterimol/B1: 2.53077  Sterimol/B2: 3.09707  Sterimol/B3: 3.98741
  Sterimol/B4: 6.89381  Sterimol/L: 13.9391 
 
 Surface and Volume Properties
  Accessible surface: 500.253  Positive charged surface: 295.307  Negative charged surface: 204.946  Volume: 265
  Hydrophobic surface: 349.288  Hydrophilic surface: 150.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.