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CHEMDIV-ZINC00108679

 MMsINC code: MMs00833189
Type: Neutral
Formula: C9H7NOS
SMILES:   s1c2c(nc1C(=O)C)cccc2
InChI:   InChI=1/C9H7NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.227 g/mol  logS: -2.21408  SlogP: 2.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00974123  Sterimol/B1: 2.3747  Sterimol/B2: 2.37541  Sterimol/B3: 3.61962
  Sterimol/B4: 4.28794  Sterimol/L: 12.041 
 
 Surface and Volume Properties
  Accessible surface: 353.815  Positive charged surface: 178.248  Negative charged surface: 175.567  Volume: 163.25
  Hydrophobic surface: 277.501  Hydrophilic surface: 76.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.