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IFLAB-ZINC04072134

 MMsINC code: MMs02012713
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1ccccc1-c1sc(nn1)NC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C17H14ClN3O2S/c1-2-23-12-9-7-11(8-10-12)15(22)19-17-21-20-16(24-17)13-5-3-4-6-14(13)18/h3-10H,2H2,1H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=102.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -7.09062  SlogP: 4.5095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00266032  Sterimol/B1: 2.37526  Sterimol/B2: 2.37546  Sterimol/B3: 3.88146
  Sterimol/B4: 5.43431  Sterimol/L: 20.9466 
 
 Surface and Volume Properties
  Accessible surface: 592.634  Positive charged surface: 302.095  Negative charged surface: 290.539  Volume: 313.5
  Hydrophobic surface: 471.095  Hydrophilic surface: 121.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.