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CHEMBLOCK-ZINC04491534

 MMsINC code: MMs00553899
Type: Neutral
Formula: C17H13ClN2O2S
SMILES:   Clc1ccc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1ccc(OC)cc1
InChI:   InChI=1/C17H13ClN2O2S/c1-22-14-8-6-13(7-9-14)19-17-20-16(21)15(23-17)10-11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20,21)/b15-10+

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Potential Energy
Epot(MMFF94)=73.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.822 g/mol  logS: -5.79396  SlogP: 4.2402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037194  Sterimol/B1: 2.15225  Sterimol/B2: 3.02449  Sterimol/B3: 3.74748
  Sterimol/B4: 6.33468  Sterimol/L: 19.1533 
 
 Surface and Volume Properties
  Accessible surface: 571.24  Positive charged surface: 305.087  Negative charged surface: 266.153  Volume: 302.25
  Hydrophobic surface: 454.824  Hydrophilic surface: 116.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.