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ASINEX-ZINC02240016

 MMsINC code: MMs00266179
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1cc(nc1NC(=O)C(=O)NCCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H17N3O2S/c23-17(20-12-11-14-7-3-1-4-8-14)18(24)22-19-21-16(13-25-19)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,23)(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.45546  SlogP: 3.10747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01797  Sterimol/B1: 3.58206  Sterimol/B2: 3.61712  Sterimol/B3: 3.6192
  Sterimol/B4: 5.23789  Sterimol/L: 22.1377 
 
 Surface and Volume Properties
  Accessible surface: 632.36  Positive charged surface: 345.719  Negative charged surface: 286.64  Volume: 330.75
  Hydrophobic surface: 509.253  Hydrophilic surface: 123.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.