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OTAVA-ZINC05234079

 MMsINC code: MMs02589561
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C15H16N2O4S/c1-10-4-7-14(12(3)8-10)16-22(20,21)15-9-13(17(18)19)6-5-11(15)2/h4-9,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.63181  SlogP: 3.32086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255213  Sterimol/B1: 3.0141  Sterimol/B2: 3.88044  Sterimol/B3: 5.54639
  Sterimol/B4: 6.57325  Sterimol/L: 11.9816 
 
 Surface and Volume Properties
  Accessible surface: 507.874  Positive charged surface: 235.642  Negative charged surface: 272.232  Volume: 281.5
  Hydrophobic surface: 358.173  Hydrophilic surface: 149.701
 
 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.