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ASINEX-ZINC01134052

 MMsINC code: MMs00229235
Type: Neutral
Formula: C19H19N3O3S
SMILES:   S1\C(\NC(=O)C1Cc1ccc(cc1)C(OCC)=O)=N\c1nc(ccc1)C
InChI:   InChI=1/C19H19N3O3S/c1-3-25-18(24)14-9-7-13(8-10-14)11-15-17(23)22-19(26-15)21-16-6-4-5-12(2)20-16/h4-10,15H,3,11H2,1-2H3,(H,20,21,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -5.17055  SlogP: 3.02849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325357  Sterimol/B1: 2.50791  Sterimol/B2: 4.22114  Sterimol/B3: 4.74163
  Sterimol/B4: 7.42252  Sterimol/L: 18.2745 
 
 Surface and Volume Properties
  Accessible surface: 623.59  Positive charged surface: 387.662  Negative charged surface: 235.928  Volume: 341.25
  Hydrophobic surface: 444.055  Hydrophilic surface: 179.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.