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PUBCHEM-ZINC02006835

 MMsINC code: MMs02846817
Type: Neutral
Formula: C8H7NOS
SMILES:   s1nc(OC)c2c1cccc2
InChI:   InChI=1/C8H7NOS/c1-10-8-6-4-2-3-5-7(6)11-9-8/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -2.29465  SlogP: 2.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131768  Sterimol/B1: 2.37503  Sterimol/B2: 2.37507  Sterimol/B3: 3.41916
  Sterimol/B4: 4.98757  Sterimol/L: 11.1935 
 
 Surface and Volume Properties
  Accessible surface: 338.127  Positive charged surface: 242.654  Negative charged surface: 89.9125  Volume: 150.125
  Hydrophobic surface: 310.365  Hydrophilic surface: 27.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.