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AURORAFEINCHEMIE-ZINC02391165

 MMsINC code: MMs00452835
Type: Neutral
Formula: C6H15PS2
SMILES:   S(P(SCC)CC)CC
InChI:   InChI=1/C6H15PS2/c1-4-7(8-5-2)9-6-3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.292 g/mol  logS: -2.44097  SlogP: 3.8244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0984334  Sterimol/B1: 2.50058  Sterimol/B2: 2.53121  Sterimol/B3: 4.03371
  Sterimol/B4: 5.75567  Sterimol/L: 11.6704 
 
 Surface and Volume Properties
  Accessible surface: 387.337  Positive charged surface: 256.114  Negative charged surface: 131.223  Volume: 183.5
  Hydrophobic surface: 256.114  Hydrophilic surface: 131.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.