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OTAVA-ZINC00074779

 MMsINC code: MMs02553825
Type: Ionized
Formula: C14H9N2O4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccccc1C#N
InChI:   InChI=1/C14H10N2O4S/c15-9-10-5-1-4-8-13(10)21(19,20)16-12-7-3-2-6-11(12)14(17)18/h1-8,16H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -3.6275  SlogP: 0.722584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342041  Sterimol/B1: 2.44125  Sterimol/B2: 3.74972  Sterimol/B3: 5.49149
  Sterimol/B4: 6.8759  Sterimol/L: 11.308 
 
 Surface and Volume Properties
  Accessible surface: 450.65  Positive charged surface: 188.399  Negative charged surface: 262.251  Volume: 256
  Hydrophobic surface: 270.195  Hydrophilic surface: 180.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02553824
OTAVA-ZINC00074779