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ASINEX-ZINC04713084

 MMsINC code: MMs00362535
Type: Neutral
Formula: C18H14Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OC)\C=C\1/SC(NC/1=O)=N
InChI:   InChI=1/C18H14Cl2N2O3S/c1-24-15-6-10(7-16-17(23)22-18(21)26-16)2-5-14(15)25-9-11-3-4-12(19)8-13(11)20/h2-8H,9H2,1H3,(H2,21,22,23)/b16-7-

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Potential Energy
Epot(MMFF94)=87.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.293 g/mol  logS: -6.62866  SlogP: 4.98607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124453  Sterimol/B1: 2.26219  Sterimol/B2: 2.43042  Sterimol/B3: 2.97228
  Sterimol/B4: 9.78707  Sterimol/L: 19.1876 
 
 Surface and Volume Properties
  Accessible surface: 637.281  Positive charged surface: 307.161  Negative charged surface: 330.12  Volume: 342.875
  Hydrophobic surface: 451.488  Hydrophilic surface: 185.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.