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CHEMBLOCK-ZINC03876409

 MMsINC code: MMs00540592
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H12N2O4S/c1-10-4-2-5-11(8-10)14-20(18,19)13-7-3-6-12(9-13)15(16)17/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.31087  SlogP: 2.70402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299037  Sterimol/B1: 2.38301  Sterimol/B2: 4.40512  Sterimol/B3: 5.99602
  Sterimol/B4: 6.31856  Sterimol/L: 11.5982 
 
 Surface and Volume Properties
  Accessible surface: 479.02  Positive charged surface: 214.902  Negative charged surface: 264.117  Volume: 248
  Hydrophobic surface: 320.82  Hydrophilic surface: 158.2
 
 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: no related molecules available.