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ENAMINE-ZINC03314939

 MMsINC code: MMs01366307
Type: Neutral
Formula: C17H19N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC(C)(C)C)C)-c1ccccc1
InChI:   InChI=1/C17H19N3OS/c1-11-13-10-14(15(21)18-17(2,3)4)22-16(13)20(19-11)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -5.39779  SlogP: 3.92372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432569  Sterimol/B1: 1.969  Sterimol/B2: 3.3337  Sterimol/B3: 3.91076
  Sterimol/B4: 9.41187  Sterimol/L: 15.8328 
 
 Surface and Volume Properties
  Accessible surface: 569.266  Positive charged surface: 314.834  Negative charged surface: 248.755  Volume: 305.75
  Hydrophobic surface: 478.117  Hydrophilic surface: 91.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.