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PUBCHEM-ZINC00152041

 MMsINC code: MMs02635751
Type: Neutral
Formula: C13H10N2O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1nc2c(cc1)cccc2
InChI:   InChI=1/C13H10N2O2S2/c16-19(17,13-6-3-9-18-13)15-12-8-7-10-4-1-2-5-11(10)14-12/h1-9H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.367 g/mol  logS: -3.91153  SlogP: 3.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116268  Sterimol/B1: 3.21052  Sterimol/B2: 3.66825  Sterimol/B3: 4.42912
  Sterimol/B4: 6.06477  Sterimol/L: 12.589 
 
 Surface and Volume Properties
  Accessible surface: 463.18  Positive charged surface: 205.974  Negative charged surface: 251.671  Volume: 244.875
  Hydrophobic surface: 365.065  Hydrophilic surface: 98.115
 
 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.