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PUBCHEM-ZINC06592290

 MMsINC code: MMs03811074
Type: Neutral
Formula: C6H13NS2
SMILES:   SC(=S)N(CCCC)C
InChI:   InChI=1/C6H13NS2/c1-3-4-5-7(2)6(8)9/h3-5H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.309 g/mol  logS: -3.21764  SlogP: 1.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12037  Sterimol/B1: 2.25852  Sterimol/B2: 3.68294  Sterimol/B3: 3.8883
  Sterimol/B4: 4.49481  Sterimol/L: 11.7846 
 
 Surface and Volume Properties
  Accessible surface: 360.041  Positive charged surface: 226.574  Negative charged surface: 133.466  Volume: 166.25
  Hydrophobic surface: 229.85  Hydrophilic surface: 130.191
 
 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.