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PUBCHEM-ZINC00392557

 MMsINC code: MMs02672204
Type: Neutral
Formula: C9H21PS
SMILES:   S=P(C(C)C)(C(C)C)C(C)C
InChI:   InChI=1/C9H21PS/c1-7(2)10(11,8(3)4)9(5)6/h7-9H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.307 g/mol  logS: -2.3188  SlogP: 3.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392294  Sterimol/B1: 1.969  Sterimol/B2: 3.03539  Sterimol/B3: 6.21114
  Sterimol/B4: 6.40895  Sterimol/L: 9.97915 
 
 Surface and Volume Properties
  Accessible surface: 378.481  Positive charged surface: 233.479  Negative charged surface: 145.002  Volume: 210.625
  Hydrophobic surface: 234.041  Hydrophilic surface: 144.44
 
 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.