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PUBCHEM-ZINC00047330

 MMsINC code: MMs02629898
Type: Neutral
Formula: C8H9NS
SMILES:   S(C=C)c1ccccc1N
InChI:   InChI=1/C8H9NS/c1-2-10-8-6-4-3-5-7(8)9/h2-6H,1,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -2.39014  SlogP: 2.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00130004  Sterimol/B1: 2.18799  Sterimol/B2: 2.25704  Sterimol/B3: 4.10393
  Sterimol/B4: 4.57624  Sterimol/L: 11.0735 
 
 Surface and Volume Properties
  Accessible surface: 341.416  Positive charged surface: 176.568  Negative charged surface: 164.848  Volume: 152.875
  Hydrophobic surface: 220.302  Hydrophilic surface: 121.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.