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OTAVA-ZINC04980342

 MMsINC code: MMs02586320
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(Nc1cc(cc(c1)C)C)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C15H16N2O4S/c1-10-6-11(2)8-13(7-10)16-22(20,21)15-9-14(17(18)19)5-4-12(15)3/h4-9,16H,1-3H3

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Potential Energy
Epot(MMFF94)=65.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.94526  SlogP: 3.32086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333695  Sterimol/B1: 2.13479  Sterimol/B2: 4.34692  Sterimol/B3: 4.7624
  Sterimol/B4: 8.16879  Sterimol/L: 10.889 
 
 Surface and Volume Properties
  Accessible surface: 517.923  Positive charged surface: 254.164  Negative charged surface: 263.759  Volume: 283.5
  Hydrophobic surface: 366.693  Hydrophilic surface: 151.23
 
 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.