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PUBCHEM-ZINC06161161

 MMsINC code: MMs03572425
Type: Ionized
Formula: C12H7ClN3O4S-
SMILES:   Clc1ccc(\N=C\C=2C(=O)NC(=S)NC=2O)cc1C(=O)[O-]
InChI:   InChI=1/C12H8ClN3O4S/c13-8-2-1-5(3-6(8)11(19)20)14-4-7-9(17)15-12(21)16-10(7)18/h1-4H,(H,19,20)(H3,15,16,17,18,21)/p-1/b14-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.15533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.724 g/mol  logS: -4.53621  SlogP: 0.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737771  Sterimol/B1: 2.30984  Sterimol/B2: 2.48596  Sterimol/B3: 4.69205
  Sterimol/B4: 5.92334  Sterimol/L: 16.8997 
 
 Surface and Volume Properties
  Accessible surface: 517.219  Positive charged surface: 208.222  Negative charged surface: 308.997  Volume: 254
  Hydrophobic surface: 201.11  Hydrophilic surface: 316.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03572424
PUBCHEM-ZINC06161161