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OTAVA-ZINC02848314

 MMsINC code: MMs02580172
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N2O4S/c14-20(18,19)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.5181  SlogP: 1.83297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120623  Sterimol/B1: 2.42185  Sterimol/B2: 3.45867  Sterimol/B3: 4.45104
  Sterimol/B4: 4.81995  Sterimol/L: 15.408 
 
 Surface and Volume Properties
  Accessible surface: 489.17  Positive charged surface: 220.897  Negative charged surface: 268.272  Volume: 245.25
  Hydrophobic surface: 274.023  Hydrophilic surface: 215.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02580173
OTAVA-ZINC02848314