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ASINEX-ZINC01436106

 MMsINC code: MMs00254626
Type: Neutral
Formula: C8H9NS
SMILES:   S1CCNc2c1cccc2
InChI:   InChI=1/C8H9NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -2.35158  SlogP: 2.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049989  Sterimol/B1: 2.86639  Sterimol/B2: 3.00382  Sterimol/B3: 3.13213
  Sterimol/B4: 4.84867  Sterimol/L: 10.0649 
 
 Surface and Volume Properties
  Accessible surface: 326.598  Positive charged surface: 210.202  Negative charged surface: 116.396  Volume: 148
  Hydrophobic surface: 254.65  Hydrophilic surface: 71.948
 
 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.