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PUBCHEM-ZINC05650906

 MMsINC code: MMs03337203
Type: Neutral
Formula: C14H13Cl2O2PS
SMILES:   Clc1cc(Cl)ccc1OP(=S)(OCC)c1ccccc1
InChI:   InChI=1/C14H13Cl2O2PS/c1-2-17-19(20,12-6-4-3-5-7-12)18-14-9-8-11(15)10-13(14)16/h3-10H,2H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=69.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.202 g/mol  logS: -6.18639  SlogP: 5.0437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120879  Sterimol/B1: 3.11475  Sterimol/B2: 3.49841  Sterimol/B3: 4.48945
  Sterimol/B4: 8.36598  Sterimol/L: 14.8039 
 
 Surface and Volume Properties
  Accessible surface: 537.984  Positive charged surface: 228.817  Negative charged surface: 309.167  Volume: 291.5
  Hydrophobic surface: 460.689  Hydrophilic surface: 77.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.