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NCID-ZINC01680931

 MMsINC code: MMs02314921
Type: Neutral
Formula: C8H7NOS
SMILES:   S1NC(=O)c2c1cc(cc2)C
InChI:   InChI=1/C8H7NOS/c1-5-2-3-6-7(4-5)11-9-8(6)10/h2-4H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -3.28709  SlogP: 1.74552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150598  Sterimol/B1: 2.18546  Sterimol/B2: 2.5122  Sterimol/B3: 3.8572
  Sterimol/B4: 4.28534  Sterimol/L: 10.5593 
 
 Surface and Volume Properties
  Accessible surface: 332.702  Positive charged surface: 165.272  Negative charged surface: 167.43  Volume: 147.625
  Hydrophobic surface: 248.54  Hydrophilic surface: 84.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.