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PUBCHEM-ZINC02870268

 MMsINC code: MMs02948307
Type: Neutral
Formula: C21H18N2O4S2
SMILES:   S1CCN(S(=O)(=O)c2ccc(cc2)-c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H18N2O4S2/c24-23(25)19-10-6-18(7-11-19)21-22(14-15-28-21)29(26,27)20-12-8-17(9-13-20)16-4-2-1-3-5-16/h1-13,21H,14-15H2/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=89.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -7.3044  SlogP: 4.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616983  Sterimol/B1: 3.93835  Sterimol/B2: 4.3546  Sterimol/B3: 4.39317
  Sterimol/B4: 6.51644  Sterimol/L: 19.4661 
 
 Surface and Volume Properties
  Accessible surface: 643.22  Positive charged surface: 281.851  Negative charged surface: 350.298  Volume: 372.25
  Hydrophobic surface: 478.799  Hydrophilic surface: 164.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.