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IFLAB-ZINC04075963

 MMsINC code: MMs02013037
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccc(cc1)/C(=N/N=C/1\SC(Cc2ccc(OC)cc2)C(=O)N\1)/C
InChI:   InChI=1/C19H18ClN3O2S/c1-12(14-5-7-15(20)8-6-14)22-23-19-21-18(24)17(26-19)11-13-3-9-16(25-2)10-4-13/h3-10,17H,11H2,1-2H3,(H,21,23,24)/b22-12-/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=84.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.36921  SlogP: 3.90287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268244  Sterimol/B1: 1.969  Sterimol/B2: 2.89273  Sterimol/B3: 3.36751
  Sterimol/B4: 8.69556  Sterimol/L: 20.4628 
 
 Surface and Volume Properties
  Accessible surface: 652.881  Positive charged surface: 367.925  Negative charged surface: 284.956  Volume: 350.75
  Hydrophobic surface: 525.361  Hydrophilic surface: 127.52
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.