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IBS-ZINC04456279

 MMsINC code: MMs01886180
Type: Neutral
Formula: C18H12ClN3OS
SMILES:   Clc1ccc(cc1)\C=C\1/Sc2n(c(nn2)-c2ccc(cc2)C)C/1=O
InChI:   InChI=1/C18H12ClN3OS/c1-11-2-6-13(7-3-11)16-20-21-18-22(16)17(23)15(24-18)10-12-4-8-14(19)9-5-12/h2-10H,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=97.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.833 g/mol  logS: -7.67411  SlogP: 4.69392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482077  Sterimol/B1: 2.62609  Sterimol/B2: 3.54539  Sterimol/B3: 3.97783
  Sterimol/B4: 8.65225  Sterimol/L: 13.9556 
 
 Surface and Volume Properties
  Accessible surface: 569.702  Positive charged surface: 250.605  Negative charged surface: 319.097  Volume: 310.375
  Hydrophobic surface: 500.842  Hydrophilic surface: 68.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.