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PUBCHEM-ZINC05955584

 MMsINC code: MMs03459199
Type: Neutral
Formula: C9H13OPS2
SMILES:   S(P(=S)(OC)CC)c1ccccc1
InChI:   InChI=1/C9H13OPS2/c1-3-11(12,10-2)13-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.308 g/mol  logS: -3.86497  SlogP: 3.7545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755108  Sterimol/B1: 2.42031  Sterimol/B2: 3.48289  Sterimol/B3: 3.76251
  Sterimol/B4: 6.48329  Sterimol/L: 12.7445 
 
 Surface and Volume Properties
  Accessible surface: 417.075  Positive charged surface: 231.189  Negative charged surface: 185.886  Volume: 216.25
  Hydrophobic surface: 307.117  Hydrophilic surface: 109.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.