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NCID-ZINC01739282

 MMsINC code: MMs02359011
Type: Neutral
Formula: C13H9Cl3N2O4S
SMILES:   Clc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C13H9Cl3N2O4S/c1-7-2-3-8(18(19)20)4-12(7)17-23(21,22)13-6-10(15)9(14)5-11(13)16/h2-6,17H,1H3

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Potential Energy
Epot(MMFF94)=61.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.65 g/mol  logS: -6.20029  SlogP: 4.66422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129945  Sterimol/B1: 3.53691  Sterimol/B2: 3.68533  Sterimol/B3: 4.4113
  Sterimol/B4: 7.52076  Sterimol/L: 13.5566 
 
 Surface and Volume Properties
  Accessible surface: 515.326  Positive charged surface: 149.5  Negative charged surface: 365.826  Volume: 289.375
  Hydrophobic surface: 387.653  Hydrophilic surface: 127.673
 
 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.