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PUBCHEM-ZINC06274012

 MMsINC code: MMs03652711
Type: Neutral
Formula: C20H24ClNO4S
SMILES:   Clc1ccc(cc1)CC(NS(=O)(=O)c1ccc(cc1)CCCC)C(OC)=O
InChI:   InChI=1/C20H24ClNO4S/c1-3-4-5-15-8-12-18(13-9-15)27(24,25)22-19(20(23)26-2)14-16-6-10-17(21)11-7-16/h6-13,19,22H,3-5,14H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=46.3029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.934 g/mol  logS: -6.21427  SlogP: 3.74514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116415  Sterimol/B1: 3.41503  Sterimol/B2: 3.90713  Sterimol/B3: 5.43216
  Sterimol/B4: 7.85586  Sterimol/L: 17.898 
 
 Surface and Volume Properties
  Accessible surface: 629.729  Positive charged surface: 386.987  Negative charged surface: 242.742  Volume: 379.625
  Hydrophobic surface: 508.99  Hydrophilic surface: 120.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.