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PUBCHEM-ZINC05886554

 MMsINC code: MMs03429253
Type: Neutral
Formula: C14H19N3OS
SMILES:   s1ccnc1CC=1C(CC)=C(NC(=O)C=1N(C)C)C
InChI:   InChI=1/C14H19N3OS/c1-5-10-9(2)16-14(18)13(17(3)4)11(10)8-12-15-6-7-19-12/h6-7H,5,8H2,1-4H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.392 g/mol  logS: -2.03252  SlogP: 2.31507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315556  Sterimol/B1: 2.1804  Sterimol/B2: 5.36835  Sterimol/B3: 5.42334
  Sterimol/B4: 5.89048  Sterimol/L: 10.7116 
 
 Surface and Volume Properties
  Accessible surface: 481.749  Positive charged surface: 341.392  Negative charged surface: 140.357  Volume: 271.625
  Hydrophobic surface: 395.397  Hydrophilic surface: 86.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.