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ENAMINE-ZINC02653019

 MMsINC code: MMs01276715
Type: Ionized
Formula: C13H11ClN3O6S-
SMILES:   Clc1ccc(cc1S(=O)([O-])=[NH])C(OCC(=O)Nc1noc(c1)C)=O
InChI:   InChI=1/C13H12ClN3O6S/c1-7-4-11(17-23-7)16-12(18)6-22-13(19)8-2-3-9(14)10(5-8)24(15,20)21/h2-5H,6H2,1H3,(H3,15,16,17,18,20,21)/p-1

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Potential Energy
Epot(MMFF94)=30.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.765 g/mol  logS: -4.01933  SlogP: 1.40352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00952422  Sterimol/B1: 3.15416  Sterimol/B2: 3.31105  Sterimol/B3: 3.46144
  Sterimol/B4: 5.35203  Sterimol/L: 19.1053 
 
 Surface and Volume Properties
  Accessible surface: 575.923  Positive charged surface: 234.61  Negative charged surface: 341.313  Volume: 291.125
  Hydrophobic surface: 339.978  Hydrophilic surface: 235.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01276714
ENAMINE-ZINC02653019