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PUBCHEM-ZINC05998532

 MMsINC code: MMs03482552
Type: Neutral
Formula: C13H11Cl2O2PS
SMILES:   Clc1cc(OP(=S)(OC)c2ccccc2)cc(Cl)c1
InChI:   InChI=1/C13H11Cl2O2PS/c1-16-18(19,13-5-3-2-4-6-13)17-12-8-10(14)7-11(15)9-12/h2-9H,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=63.9032 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: 0.148964  Sterimol/B1: 2.27091  Sterimol/B2: 3.06921  Sterimol/B3: 4.1791
  Sterimol/B4: 7.94605  Sterimol/L: 12.0853 
 
 Surface and Volume Properties
  Accessible surface: 502.528  Positive charged surface: 211.611  Negative charged surface: 290.917  Volume: 274.125
  Hydrophobic surface: 440.641  Hydrophilic surface: 61.887
 
 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.