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CHEMBLOCK-ZINC01231358

 MMsINC code: MMs00517727
Type: Neutral
Formula: C15H7Cl2NO3S
SMILES:   Clc1cc(Cl)c([N+](=O)[O-])cc1\C=C/1\Sc2c(cccc2)C\1=O
InChI:   InChI=1/C15H7Cl2NO3S/c16-10-7-11(17)12(18(20)21)5-8(10)6-14-15(19)9-3-1-2-4-13(9)22-14/h1-7H/b14-6-

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Potential Energy
Epot(MMFF94)=101.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.197 g/mol  logS: -6.8624  SlogP: 5.2311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206078  Sterimol/B1: 2.80705  Sterimol/B2: 2.81336  Sterimol/B3: 4.77588
  Sterimol/B4: 5.51301  Sterimol/L: 15.6194 
 
 Surface and Volume Properties
  Accessible surface: 517.316  Positive charged surface: 170.845  Negative charged surface: 346.472  Volume: 273.375
  Hydrophobic surface: 382.512  Hydrophilic surface: 134.804
 
 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.