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PUBCHEM-ZINC02034517

 MMsINC code: MMs02860647
Type: Neutral
Formula: C7H13NOS2
SMILES:   S(CCC(=O)C)C(=S)N(C)C
InChI:   InChI=1/C7H13NOS2/c1-6(9)4-5-11-7(10)8(2)3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.319 g/mol  logS: -2.39749  SlogP: 1.5452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0279061  Sterimol/B1: 2.51205  Sterimol/B2: 2.51288  Sterimol/B3: 3.39496
  Sterimol/B4: 4.51859  Sterimol/L: 13.4864 
 
 Surface and Volume Properties
  Accessible surface: 406.267  Positive charged surface: 274.177  Negative charged surface: 132.09  Volume: 184.375
  Hydrophobic surface: 284.248  Hydrophilic surface: 122.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.