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ASINEX-ZINC04399684

 MMsINC code: MMs00332745
Type: Neutral
Formula: C18H19N3O2S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1nnc(n1CC)-c1ccoc1C
InChI:   InChI=1/C18H19N3O2S/c1-4-21-17(15-9-10-23-13(15)3)19-20-18(21)24-11-16(22)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -6.99861  SlogP: 4.41624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308509  Sterimol/B1: 2.32299  Sterimol/B2: 2.46149  Sterimol/B3: 4.78133
  Sterimol/B4: 7.38059  Sterimol/L: 19.3494 
 
 Surface and Volume Properties
  Accessible surface: 613.539  Positive charged surface: 331.29  Negative charged surface: 282.249  Volume: 328.25
  Hydrophobic surface: 481.758  Hydrophilic surface: 131.781
 
 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.