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PUBCHEM-ZINC03636850

 MMsINC code: MMs03030123
Type: Neutral
Formula: C9H11Cl2O3PS
SMILES:   Clc1cc(Cl)ccc1OP(SC)(OCC)=O
InChI:   InChI=1/C9H11Cl2O3PS/c1-3-13-15(12,16-2)14-9-5-4-7(10)6-8(9)11/h4-6H,3H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=12.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.13 g/mol  logS: -4.21305  SlogP: 3.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131555  Sterimol/B1: 2.12403  Sterimol/B2: 3.15412  Sterimol/B3: 3.83608
  Sterimol/B4: 7.43557  Sterimol/L: 12.8223 
 
 Surface and Volume Properties
  Accessible surface: 483.572  Positive charged surface: 199.004  Negative charged surface: 284.568  Volume: 240.75
  Hydrophobic surface: 394.041  Hydrophilic surface: 89.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.