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ASINEX-ZINC04860868

 MMsINC code: MMs00387568
Type: Neutral
Formula: C18H19N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC)-c1ccoc1C
InChI:   InChI=1/C18H19N3O3S/c1-4-21-17(15-9-10-24-12(15)2)19-20-18(21)25-11-16(22)13-5-7-14(23-3)8-6-13/h5-10H,4,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -6.57507  SlogP: 4.11642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298724  Sterimol/B1: 2.39206  Sterimol/B2: 2.43394  Sterimol/B3: 4.76455
  Sterimol/B4: 7.47508  Sterimol/L: 19.6108 
 
 Surface and Volume Properties
  Accessible surface: 627.054  Positive charged surface: 364.802  Negative charged surface: 262.252  Volume: 336
  Hydrophobic surface: 484.668  Hydrophilic surface: 142.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.