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PUBCHEM-ZINC04652803

 MMsINC code: MMs03147072
Type: Ionized
Formula: C11H9ClN3O2S-
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)[O-])n1C
InChI:   InChI=1/C11H10ClN3O2S/c1-15-10(7-2-4-8(12)5-3-7)13-14-11(15)18-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=39.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.731 g/mol  logS: -5.17677  SlogP: 1.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439062  Sterimol/B1: 2.25907  Sterimol/B2: 2.27046  Sterimol/B3: 3.68042
  Sterimol/B4: 5.45379  Sterimol/L: 16.5546 
 
 Surface and Volume Properties
  Accessible surface: 478.247  Positive charged surface: 205.347  Negative charged surface: 272.899  Volume: 235.25
  Hydrophobic surface: 310.09  Hydrophilic surface: 168.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03147071
PUBCHEM-ZINC04652803