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PUBCHEM-ZINC05138541

 MMsINC code: MMs03210545
Type: Neutral
Formula: C5H13NS2
SMILES:   SCC(N(C)C)CS
InChI:   InChI=1/C5H13NS2/c1-6(2)5(3-7)4-8/h5,7-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.298 g/mol  logS: -1.46535  SlogP: 0.7762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.365685  Sterimol/B1: 2.43569  Sterimol/B2: 2.51965  Sterimol/B3: 4.29827
  Sterimol/B4: 5.29224  Sterimol/L: 9.69884 
 
 Surface and Volume Properties
  Accessible surface: 330.508  Positive charged surface: 242.661  Negative charged surface: 87.8475  Volume: 149.75
  Hydrophobic surface: 242.661  Hydrophilic surface: 87.847
 
 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.