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IBS-ZINC02222765

 MMsINC code: MMs01807557
Type: Neutral
Formula: C18H14Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\1/SC(=NC/1=O)N1CCCC1
InChI:   InChI=1/C18H14Cl2N2O2S/c19-11-3-5-14(20)13(9-11)15-6-4-12(24-15)10-16-17(23)21-18(25-16)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2/b16-10-

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Potential Energy
Epot(MMFF94)=48.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.294 g/mol  logS: -7.24715  SlogP: 5.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387574  Sterimol/B1: 2.48487  Sterimol/B2: 4.02676  Sterimol/B3: 4.09981
  Sterimol/B4: 9.12821  Sterimol/L: 16.5798 
 
 Surface and Volume Properties
  Accessible surface: 612.912  Positive charged surface: 321.194  Negative charged surface: 291.718  Volume: 337.375
  Hydrophobic surface: 512.603  Hydrophilic surface: 100.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.