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ASINEX-ZINC01911919

 MMsINC code: MMs00259906
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1c2N=CN(CC(OCCC)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C19H19N3O4S/c1-3-9-26-14(23)10-22-11-20-18-15(19(22)25)12(2)16(27-18)17(24)21-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=67.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -5.16728  SlogP: 3.37762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283502  Sterimol/B1: 2.45385  Sterimol/B2: 2.82819  Sterimol/B3: 4.78686
  Sterimol/B4: 6.44485  Sterimol/L: 22.0592 
 
 Surface and Volume Properties
  Accessible surface: 654.176  Positive charged surface: 396.384  Negative charged surface: 257.792  Volume: 348.875
  Hydrophobic surface: 500.107  Hydrophilic surface: 154.069
 
 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.