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CHEMBRIDGE-ZINC01127758

 MMsINC code: MMs00666258
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccc(OCc2sc(nn2)NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C19H18ClN3O2S/c1-2-16(13-6-4-3-5-7-13)18(24)21-19-23-22-17(26-19)12-25-15-10-8-14(20)9-11-15/h3-11,16H,2,12H2,1H3,(H,21,23,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.45593  SlogP: 5.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489067  Sterimol/B1: 2.28328  Sterimol/B2: 3.56191  Sterimol/B3: 3.9302
  Sterimol/B4: 7.14071  Sterimol/L: 21.2307 
 
 Surface and Volume Properties
  Accessible surface: 655.745  Positive charged surface: 324.767  Negative charged surface: 330.977  Volume: 350.875
  Hydrophobic surface: 543.705  Hydrophilic surface: 112.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.