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CHEMDIV-ZINC06745428

 MMsINC code: MMs01008925
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c(nnc1NC(=O)CC(c1ccc(OC)cc1)c1ccccc1)C
InChI:   InChI=1/C19H19N3O2S/c1-13-21-22-19(25-13)20-18(23)12-17(14-6-4-3-5-7-14)15-8-10-16(24-2)11-9-15/h3-11,17H,12H2,1-2H3,(H,20,22,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=91.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.9216  SlogP: 4.01582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877564  Sterimol/B1: 3.15263  Sterimol/B2: 3.94915  Sterimol/B3: 4.49974
  Sterimol/B4: 7.55691  Sterimol/L: 19.0157 
 
 Surface and Volume Properties
  Accessible surface: 621.617  Positive charged surface: 373.269  Negative charged surface: 248.348  Volume: 333.875
  Hydrophobic surface: 527.937  Hydrophilic surface: 93.68
 
 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.