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MAYBRIDGE-ZINC04342991

 MMsINC code: MMs02169298
Type: Ionized
Formula: C19H12NO4S-
SMILES:   S(c1ccccc1-c1ccccc1[N+](=O)[O-])c1ccccc1C(=O)[O-]
InChI:   InChI=1/C19H13NO4S/c21-19(22)15-9-3-6-12-18(15)25-17-11-5-2-8-14(17)13-7-1-4-10-16(13)20(23)24/h1-12H,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -7.6766  SlogP: 3.7765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306659  Sterimol/B1: 2.30602  Sterimol/B2: 3.84642  Sterimol/B3: 6.52091
  Sterimol/B4: 7.0128  Sterimol/L: 12.1827 
 
 Surface and Volume Properties
  Accessible surface: 514.526  Positive charged surface: 241.898  Negative charged surface: 272.629  Volume: 314.625
  Hydrophobic surface: 368.086  Hydrophilic surface: 146.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02169297
MAYBRIDGE-ZINC04342991