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ENAMINE-ZINC06623380

 MMsINC code: MMs01687035
Type: Ionized
Formula: C17H12NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H13NO4S/c19-17(20)15-7-3-4-8-16(15)18-23(21,22)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,18H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -5.15445  SlogP: 2.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336159  Sterimol/B1: 3.4385  Sterimol/B2: 4.80047  Sterimol/B3: 5.18748
  Sterimol/B4: 6.11659  Sterimol/L: 12.3752 
 
 Surface and Volume Properties
  Accessible surface: 498.926  Positive charged surface: 214.7  Negative charged surface: 276.124  Volume: 286.5
  Hydrophobic surface: 362.641  Hydrophilic surface: 136.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01687034
ENAMINE-ZINC06623380