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KEYORGANICS-ZINC01393188

 MMsINC code: MMs02101206
Type: Ionized
Formula: C11H9Cl3NO4S-
SMILES:   Clc1cc(Cl)c(Cl)cc1S(=O)(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C11H10Cl3NO4S/c12-6-4-8(14)10(5-7(6)13)20(18,19)15-3-1-2-9(15)11(16)17/h4-5,9H,1-3H2,(H,16,17)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=35.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.621 g/mol  logS: -4.30998  SlogP: 1.5498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198145  Sterimol/B1: 3.7222  Sterimol/B2: 3.85  Sterimol/B3: 4.49608
  Sterimol/B4: 5.90714  Sterimol/L: 12.6556 
 
 Surface and Volume Properties
  Accessible surface: 466.236  Positive charged surface: 160.151  Negative charged surface: 306.085  Volume: 261.125
  Hydrophobic surface: 357.5  Hydrophilic surface: 108.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02101205
KEYORGANICS-ZINC01393188