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ASINEX-ZINC00378999

 MMsINC code: MMs00126791
Type: Neutral
Formula: C14H19N3OS
SMILES:   S(CC(=O)N(CC=C)CC=C)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H19N3OS/c1-5-7-17(8-6-2)13(18)10-19-14-15-11(3)9-12(4)16-14/h5-6,9H,1-2,7-8,10H2,3-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.392 g/mol  logS: -3.5967  SlogP: 2.38614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552916  Sterimol/B1: 2.59667  Sterimol/B2: 2.67883  Sterimol/B3: 4.31548
  Sterimol/B4: 6.45951  Sterimol/L: 16.1443 
 
 Surface and Volume Properties
  Accessible surface: 553.216  Positive charged surface: 333.109  Negative charged surface: 220.108  Volume: 281.25
  Hydrophobic surface: 362.853  Hydrophilic surface: 190.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.