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PUBCHEM-ZINC00480480

 MMsINC code: MMs02689578
Type: Ionized
Formula: C11H8ClN2O3S-
SMILES:   Clc1cc(Oc2ccncc2S(=O)([O-])=[NH])ccc1
InChI:   InChI=1/C11H8ClN2O3S/c12-8-2-1-3-9(6-8)17-10-4-5-14-7-11(10)18(13,15)16/h1-7H,(H-,13,15,16)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.715 g/mol  logS: -2.89474  SlogP: 2.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187608  Sterimol/B1: 2.56272  Sterimol/B2: 4.47213  Sterimol/B3: 5.23475
  Sterimol/B4: 5.33483  Sterimol/L: 12.6565 
 
 Surface and Volume Properties
  Accessible surface: 449.228  Positive charged surface: 202.691  Negative charged surface: 246.537  Volume: 227
  Hydrophobic surface: 334.204  Hydrophilic surface: 115.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02689577
PUBCHEM-ZINC00480480