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PUBCHEM-ZINC05844372

 MMsINC code: MMs03412664
Type: Neutral
Formula: C8H13NS
SMILES:   s1cnc(CC)c1CCC
InChI:   InChI=1/C8H13NS/c1-3-5-8-7(4-2)9-6-10-8/h6H,3-5H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.265 g/mol  logS: -1.80005  SlogP: 2.65794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135367  Sterimol/B1: 2.99431  Sterimol/B2: 3.17661  Sterimol/B3: 4.20353
  Sterimol/B4: 5.07131  Sterimol/L: 9.98743 
 
 Surface and Volume Properties
  Accessible surface: 358.823  Positive charged surface: 249.437  Negative charged surface: 109.386  Volume: 164.5
  Hydrophobic surface: 269.396  Hydrophilic surface: 89.427
 
 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.