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PUBCHEM-ZINC05432126

 MMsINC code: MMs03268297
Type: Neutral
Formula: C7H17PS2
SMILES:   S(P(=S)(CCC)CC)CC
InChI:   InChI=1/C7H17PS2/c1-4-7-8(9,5-2)10-6-3/h4-7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.319 g/mol  logS: -2.64274  SlogP: 3.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114686  Sterimol/B1: 3.13043  Sterimol/B2: 3.5073  Sterimol/B3: 3.83796
  Sterimol/B4: 5.70258  Sterimol/L: 12.1473 
 
 Surface and Volume Properties
  Accessible surface: 394.854  Positive charged surface: 241.989  Negative charged surface: 152.866  Volume: 198.875
  Hydrophobic surface: 255.617  Hydrophilic surface: 139.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.