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KEYORGANICS-ZINC04072856

 MMsINC code: MMs02120911
Type: Neutral
Formula: C14H10Cl2N2O3S
SMILES:   Clc1cccc(Cl)c1Sc1ccc(cc1[N+](=O)[O-])\C=N/OC
InChI:   InChI=1/C14H10Cl2N2O3S/c1-21-17-8-9-5-6-13(12(7-9)18(19)20)22-14-10(15)3-2-4-11(14)16/h2-8H,1H3/b17-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.299 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: 0.107376  Sterimol/B1: 2.149  Sterimol/B2: 4.67655  Sterimol/B3: 4.79919
  Sterimol/B4: 9.81659  Sterimol/L: 12.3752 
 
 Surface and Volume Properties
  Accessible surface: 540.837  Positive charged surface: 247.06  Negative charged surface: 293.776  Volume: 288.125
  Hydrophobic surface: 413.316  Hydrophilic surface: 127.521
 
 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.