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PUBCHEM-ZINC06583579

 MMsINC code: MMs03808834
Type: Ionized
Formula: C13H9N2O3S2-
SMILES:   S1N(C(=O)c2c1cccc2)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C13H9N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19-15/h1-8H,(H-,14,17,18)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -4.78204  SlogP: 2.3257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149945  Sterimol/B1: 2.89472  Sterimol/B2: 3.12201  Sterimol/B3: 3.32501
  Sterimol/B4: 4.79971  Sterimol/L: 15.8966 
 
 Surface and Volume Properties
  Accessible surface: 483.052  Positive charged surface: 191.193  Negative charged surface: 291.859  Volume: 250.25
  Hydrophobic surface: 345.202  Hydrophilic surface: 137.85
 
 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:


MMs03808833
PUBCHEM-ZINC06583579