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ASINEX-ZINC01355724

 MMsINC code: MMs00244153
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S(CC(=O)NC(C)C)c1nnc(n1Cc1occc1)Cc1ccccc1
InChI:   InChI=1/C19H22N4O2S/c1-14(2)20-18(24)13-26-19-22-21-17(11-15-7-4-3-5-8-15)23(19)12-16-9-6-10-25-16/h3-10,14H,11-13H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -5.48174  SlogP: 3.39327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660526  Sterimol/B1: 2.74208  Sterimol/B2: 4.54645  Sterimol/B3: 5.11026
  Sterimol/B4: 8.45927  Sterimol/L: 17.4991 
 
 Surface and Volume Properties
  Accessible surface: 663.054  Positive charged surface: 378.402  Negative charged surface: 284.652  Volume: 356.375
  Hydrophobic surface: 498.855  Hydrophilic surface: 164.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.