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ENAMINE-ZINC06848281

 MMsINC code: MMs01704841
Type: Neutral
Formula: C15H13ClN2O6S
SMILES:   Clc1ccc(cc1)C(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1)CC(O)=O
InChI:   InChI=1/C15H13ClN2O6S/c16-11-6-4-10(5-7-11)14(9-15(19)20)17-25(23,24)13-3-1-2-12(8-13)18(21)22/h1-8,14,17H,9H2,(H,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=33.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.796 g/mol  logS: -4.39304  SlogP: 2.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234833  Sterimol/B1: 2.48296  Sterimol/B2: 4.35365  Sterimol/B3: 6.13237
  Sterimol/B4: 7.23668  Sterimol/L: 14.7074 
 
 Surface and Volume Properties
  Accessible surface: 535.37  Positive charged surface: 224.544  Negative charged surface: 310.826  Volume: 304.75
  Hydrophobic surface: 300.034  Hydrophilic surface: 235.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01704842
ENAMINE-ZINC06848281