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NCID-ZINC01671804

 MMsINC code: MMs02307907
Type: Neutral
Formula: C9H13NS
SMILES:   S(CCCC)c1ncccc1
InChI:   InChI=1/C9H13NS/c1-2-3-8-11-9-6-4-5-7-10-9/h4-7H,2-3,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -2.5036  SlogP: 2.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022387  Sterimol/B1: 2.37505  Sterimol/B2: 2.37599  Sterimol/B3: 3.87903
  Sterimol/B4: 3.97542  Sterimol/L: 13.6015 
 
 Surface and Volume Properties
  Accessible surface: 394.674  Positive charged surface: 268.928  Negative charged surface: 125.746  Volume: 177.25
  Hydrophobic surface: 326.539  Hydrophilic surface: 68.135
 
 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.