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PUBCHEM-ZINC00315601

 MMsINC code: MMs02652785
Type: Neutral
Formula: C10H8N2O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1O
InChI:   InChI=1/C10H8N2O2S/c13-8-4-2-1-3-7(8)9(14)12-10-11-5-6-15-10/h1-6,13H,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -2.46429  SlogP: 2.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00247955  Sterimol/B1: 2.09882  Sterimol/B2: 2.30764  Sterimol/B3: 2.51406
  Sterimol/B4: 5.72768  Sterimol/L: 13.6327 
 
 Surface and Volume Properties
  Accessible surface: 406.011  Positive charged surface: 224.717  Negative charged surface: 181.294  Volume: 192.625
  Hydrophobic surface: 297.634  Hydrophilic surface: 108.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.