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PUBCHEM-ZINC06513701

 MMsINC code: MMs03777656
Type: Neutral
Formula: C10H8N2O2S
SMILES:   SC1=NC(=O)/C(/N1)=C\c1ccccc1O
InChI:   InChI=1/C10H8N2O2S/c13-8-4-2-1-3-6(8)5-7-9(14)12-10(15)11-7/h1-5,13H,(H2,11,12,14,15)/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -3.41577  SlogP: 1.1487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487149  Sterimol/B1: 2.31071  Sterimol/B2: 2.5467  Sterimol/B3: 3.15442
  Sterimol/B4: 5.84308  Sterimol/L: 13.3971 
 
 Surface and Volume Properties
  Accessible surface: 405.364  Positive charged surface: 211.852  Negative charged surface: 193.512  Volume: 191
  Hydrophobic surface: 209.847  Hydrophilic surface: 195.517
 
 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.