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PUBCHEM-ZINC02526778

 MMsINC code: MMs02893794
Type: Neutral
Formula: C13H11ClN2O4S
SMILES:   Clc1cccc(Sc2nc(OC)cc(OC)n2)c1C(O)=O
InChI:   InChI=1/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=25.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.76 g/mol  logS: -5.16171  SlogP: 2.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189259  Sterimol/B1: 2.42854  Sterimol/B2: 3.53625  Sterimol/B3: 5.1462
  Sterimol/B4: 7.68355  Sterimol/L: 14.1648 
 
 Surface and Volume Properties
  Accessible surface: 504.913  Positive charged surface: 296.999  Negative charged surface: 207.914  Volume: 271.625
  Hydrophobic surface: 355.02  Hydrophilic surface: 149.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02893795
PUBCHEM-ZINC02526778