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PUBCHEM-ZINC03643823

 MMsINC code: MMs03032324
Type: Neutral
Formula: C11H16ClO3PS
SMILES:   Clc1ccc(OP(SCCC)(OCC)=O)cc1
InChI:   InChI=1/C11H16ClO3PS/c1-3-9-17-16(13,14-4-2)15-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=14.7086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.739 g/mol  logS: -4.00774  SlogP: 3.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569928  Sterimol/B1: 2.42971  Sterimol/B2: 2.44333  Sterimol/B3: 4.38307
  Sterimol/B4: 7.18148  Sterimol/L: 14.5296 
 
 Surface and Volume Properties
  Accessible surface: 500.204  Positive charged surface: 257.365  Negative charged surface: 242.839  Volume: 259.5
  Hydrophobic surface: 382.382  Hydrophilic surface: 117.822
 
 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.