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ACROSORGANICS-ZINC00337295

 MMsINC code: MMs00006768
Type: Neutral
Formula: C8H9NS
SMILES:   S=C(Nc1ccccc1)C
InChI:   InChI=1/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -2.82929  SlogP: 2.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380061  Sterimol/B1: 2.44472  Sterimol/B2: 3.51666  Sterimol/B3: 3.7972
  Sterimol/B4: 3.81948  Sterimol/L: 11.029 
 
 Surface and Volume Properties
  Accessible surface: 336.886  Positive charged surface: 180.755  Negative charged surface: 156.13  Volume: 151.125
  Hydrophobic surface: 261.536  Hydrophilic surface: 75.35
 
 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.