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PUBCHEM-ZINC06626455

 MMsINC code: MMs03828501
Type: Neutral
Formula: C14H14ClNO4S2
SMILES:   Clc1ccc(cc1)CC(NS(=O)(=O)c1sccc1)C(OC)=O
InChI:   InChI=1/C14H14ClNO4S2/c1-20-14(17)12(9-10-4-6-11(15)7-5-10)16-22(18,19)13-3-2-8-21-13/h2-8,12,16H,9H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=48.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.854 g/mol  logS: -4.1597  SlogP: 2.46407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121441  Sterimol/B1: 2.46526  Sterimol/B2: 3.28647  Sterimol/B3: 4.29807
  Sterimol/B4: 8.22288  Sterimol/L: 15.2812 
 
 Surface and Volume Properties
  Accessible surface: 539.723  Positive charged surface: 260.838  Negative charged surface: 278.886  Volume: 298.5
  Hydrophobic surface: 455.353  Hydrophilic surface: 84.37
 
 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.