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PUBCHEM-ZINC02534631

 MMsINC code: MMs02896268
Type: Neutral
Formula: C15H9Cl2NO3S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])\C=C\C(Sc1ccc(Cl)cc1)=O
InChI:   InChI=1/C15H9Cl2NO3S/c16-11-3-5-12(6-4-11)22-15(19)8-2-10-1-7-13(17)14(9-10)18(20)21/h1-9H/b8-2+

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Potential Energy
Epot(MMFF94)=77.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.213 g/mol  logS: -7.32612  SlogP: 5.2337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379307  Sterimol/B1: 2.47527  Sterimol/B2: 3.83141  Sterimol/B3: 4.8238
  Sterimol/B4: 5.08366  Sterimol/L: 18.7423 
 
 Surface and Volume Properties
  Accessible surface: 562.152  Positive charged surface: 175.16  Negative charged surface: 386.992  Volume: 288.25
  Hydrophobic surface: 425.725  Hydrophilic surface: 136.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.