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NCID-ZINC05064342

 MMsINC code: MMs02435726
Type: Neutral
Formula: C7H17O2PS2
SMILES:   S(P(=S)(OCC)OCC)C(C)C
InChI:   InChI=1/C7H17O2PS2/c1-5-8-10(11,9-6-2)12-7(3)4/h7H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.317 g/mol  logS: -3.2773  SlogP: 3.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134966  Sterimol/B1: 2.12911  Sterimol/B2: 3.39586  Sterimol/B3: 4.46033
  Sterimol/B4: 8.09796  Sterimol/L: 12.1774 
 
 Surface and Volume Properties
  Accessible surface: 447.236  Positive charged surface: 278.306  Negative charged surface: 168.93  Volume: 214.875
  Hydrophobic surface: 276.277  Hydrophilic surface: 170.959
 
 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.