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ASINEX-ZINC00915919

 MMsINC code: MMs00218407
Type: Ionized
Formula: C17H11Cl2N2O4S-
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C17H12Cl2N2O4S/c18-10-1-6-14(19)13(9-10)15-7-8-16(25-15)17(22)21-11-2-4-12(5-3-11)26(20,23)24/h1-9H,(H3,20,21,22,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.257 g/mol  logS: -7.2212  SlogP: 4.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299556  Sterimol/B1: 3.6426  Sterimol/B2: 4.0772  Sterimol/B3: 4.28099
  Sterimol/B4: 7.03565  Sterimol/L: 17.45 
 
 Surface and Volume Properties
  Accessible surface: 616.381  Positive charged surface: 224.893  Negative charged surface: 391.488  Volume: 331.375
  Hydrophobic surface: 465.152  Hydrophilic surface: 151.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00218406
ASINEX-ZINC00915919