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PUBCHEM-ZINC03650098

 MMsINC code: MMs03033714
Type: Neutral
Formula: C6H13NS3
SMILES:   S(SC)C(=S)N(CC)CC
InChI:   InChI=1/C6H13NS3/c1-4-7(5-2)6(8)10-9-3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.375 g/mol  logS: -3.93508  SlogP: 2.6243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124026  Sterimol/B1: 2.23989  Sterimol/B2: 3.06559  Sterimol/B3: 3.71456
  Sterimol/B4: 6.7366  Sterimol/L: 10.8264 
 
 Surface and Volume Properties
  Accessible surface: 384.136  Positive charged surface: 210.682  Negative charged surface: 173.454  Volume: 186.25
  Hydrophobic surface: 256.216  Hydrophilic surface: 127.92
 
 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.