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PUBCHEM-ZINC02526778

 MMsINC code: MMs02893795
Type: Ionized
Formula: C13H10ClN2O4S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.752 g/mol  logS: -5.42216  SlogP: 1.6619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137406  Sterimol/B1: 2.44832  Sterimol/B2: 3.88812  Sterimol/B3: 4.70412
  Sterimol/B4: 8.51709  Sterimol/L: 14.0082 
 
 Surface and Volume Properties
  Accessible surface: 507.57  Positive charged surface: 270.865  Negative charged surface: 236.705  Volume: 269.125
  Hydrophobic surface: 360.427  Hydrophilic surface: 147.143
 
 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:


MMs02893794
PUBCHEM-ZINC02526778