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ASINEX-ZINC05027411

 MMsINC code: MMs00438835
Type: Neutral
Formula: C17H12Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1)\C=C\1/SC(NC/1=O)=N
InChI:   InChI=1/C17H12Cl2N2O2S/c18-12-4-3-11(14(19)8-12)9-23-13-5-1-10(2-6-13)7-15-16(22)21-17(20)24-15/h1-8H,9H2,(H2,20,21,22)/b15-7-

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Potential Energy
Epot(MMFF94)=68.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.267 g/mol  logS: -6.57828  SlogP: 4.97747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00860791  Sterimol/B1: 2.097  Sterimol/B2: 3.17321  Sterimol/B3: 4.34914
  Sterimol/B4: 4.99136  Sterimol/L: 19.3004 
 
 Surface and Volume Properties
  Accessible surface: 598.514  Positive charged surface: 249.86  Negative charged surface: 348.655  Volume: 315.875
  Hydrophobic surface: 417.251  Hydrophilic surface: 181.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.