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PUBCHEM-ZINC05998529

 MMsINC code: MMs03482549
Type: Neutral
Formula: C13H11Cl2O2PS
SMILES:   Clc1cccc(Cl)c1OP(=S)(OC)c1ccccc1
InChI:   InChI=1/C13H11Cl2O2PS/c1-16-18(19,10-6-3-2-4-7-10)17-13-11(14)8-5-9-12(13)15/h2-9H,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=75.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.175 g/mol  logS: -5.85918  SlogP: 4.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110358  Sterimol/B1: 2.47573  Sterimol/B2: 3.84077  Sterimol/B3: 3.99661
  Sterimol/B4: 7.82045  Sterimol/L: 14.0478 
 
 Surface and Volume Properties
  Accessible surface: 493.898  Positive charged surface: 234.408  Negative charged surface: 259.49  Volume: 276.25
  Hydrophobic surface: 455.517  Hydrophilic surface: 38.381
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.