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ASINEX-ZINC00791158

 MMsINC code: MMs00164900
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OCC)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H19N3O3S/c1-4-24-14-8-6-5-7-13(14)20-15(22)9-21-10-19-17-16(18(21)23)11(2)12(3)25-17/h5-8,10H,4,9H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.79463  SlogP: 3.51794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046773  Sterimol/B1: 2.18785  Sterimol/B2: 3.28988  Sterimol/B3: 4.66372
  Sterimol/B4: 7.48541  Sterimol/L: 18.8365 
 
 Surface and Volume Properties
  Accessible surface: 616.424  Positive charged surface: 379.288  Negative charged surface: 237.135  Volume: 329.875
  Hydrophobic surface: 488.468  Hydrophilic surface: 127.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.