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PUBCHEM-ZINC03653191

 MMsINC code: MMs03034732
Type: Neutral
Formula: C9H6N2O2S
SMILES:   s1nc(OC)c2c1c(N=C=O)ccc2
InChI:   InChI=1/C9H6N2O2S/c1-13-9-6-3-2-4-7(10-5-12)8(6)14-11-9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.225 g/mol  logS: -2.22496  SlogP: 2.2722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00922307  Sterimol/B1: 2.37448  Sterimol/B2: 2.37465  Sterimol/B3: 4.33884
  Sterimol/B4: 4.48425  Sterimol/L: 13.3654 
 
 Surface and Volume Properties
  Accessible surface: 388.77  Positive charged surface: 265.455  Negative charged surface: 116.783  Volume: 179
  Hydrophobic surface: 268.84  Hydrophilic surface: 119.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.