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KEYORGANICS-ZINC04072858

 MMsINC code: MMs02120913
Type: Neutral
Formula: C14H10Cl2N2O3S
SMILES:   Clc1cccc(Cl)c1Sc1ccc([N+](=O)[O-])cc1\C=N\OC
InChI:   InChI=1/C14H10Cl2N2O3S/c1-21-17-8-9-7-10(18(19)20)5-6-13(9)22-14-11(15)3-2-4-12(14)16/h2-8H,1H3/b17-8+

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Potential Energy
Epot(MMFF94)=104.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.217 g/mol  logS: -6.72261  SlogP: 5.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121145  Sterimol/B1: 2.40841  Sterimol/B2: 4.74967  Sterimol/B3: 4.75497
  Sterimol/B4: 11.3135  Sterimol/L: 13.044 
 
 Surface and Volume Properties
  Accessible surface: 544.823  Positive charged surface: 248.299  Negative charged surface: 296.524  Volume: 288.375
  Hydrophobic surface: 422.979  Hydrophilic surface: 121.844
 
 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.