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IFLAB-ZINC04479898

 MMsINC code: MMs02053417
Type: Neutral
Formula: C16H12Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C16H12Cl2N2O3S/c1-22-12-6-11-14(7-13(12)23-2)24-16(19-11)20-15(21)9-4-3-8(17)5-10(9)18/h3-7H,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=89.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.255 g/mol  logS: -6.21106  SlogP: 4.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00422675  Sterimol/B1: 2.19734  Sterimol/B2: 2.37416  Sterimol/B3: 2.3795
  Sterimol/B4: 7.68826  Sterimol/L: 19.1882 
 
 Surface and Volume Properties
  Accessible surface: 604.761  Positive charged surface: 321.347  Negative charged surface: 283.414  Volume: 315.625
  Hydrophobic surface: 524.87  Hydrophilic surface: 79.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.