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PUBCHEM-ZINC04701843

 MMsINC code: MMs03160371
Type: Neutral
Formula: C20H18N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H18N2O4S/c23-22(24)19-12-7-13-20(14-19)27(25,26)21(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2

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Potential Energy
Epot(MMFF94)=70.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -5.62447  SlogP: 4.5187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121783  Sterimol/B1: 2.21229  Sterimol/B2: 3.22365  Sterimol/B3: 5.01474
  Sterimol/B4: 7.89141  Sterimol/L: 16.1737 
 
 Surface and Volume Properties
  Accessible surface: 565.826  Positive charged surface: 260.661  Negative charged surface: 305.164  Volume: 346.875
  Hydrophobic surface: 439.021  Hydrophilic surface: 126.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.