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PUBCHEM-ZINC03642309

 MMsINC code: MMs03031736
Type: Neutral
Formula: C11H13ClNO4PS
SMILES:   Clc1cc2c(onc2OP(=S)(OCC)OCC)cc1
InChI:   InChI=1/C11H13ClNO4PS/c1-3-14-18(19,15-4-2)17-11-9-7-8(12)5-6-10(9)16-13-11/h5-7H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=33.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.721 g/mol  logS: -5.0143  SlogP: 4.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692841  Sterimol/B1: 2.13259  Sterimol/B2: 3.62051  Sterimol/B3: 3.67148
  Sterimol/B4: 9.28812  Sterimol/L: 12.9563 
 
 Surface and Volume Properties
  Accessible surface: 525.371  Positive charged surface: 266.851  Negative charged surface: 255.618  Volume: 263.375
  Hydrophobic surface: 390.166  Hydrophilic surface: 135.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.