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ASINEX-ZINC01355767

 MMsINC code: MMs00244180
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S(CC(=O)NCCc1ccccc1)c1nnc(n1Cc1occc1)C
InChI:   InChI=1/C18H20N4O2S/c1-14-20-21-18(22(14)12-16-8-5-11-24-16)25-13-17(23)19-10-9-15-6-3-2-4-7-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -5.01423  SlogP: 2.94519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315568  Sterimol/B1: 2.52931  Sterimol/B2: 2.95685  Sterimol/B3: 3.97611
  Sterimol/B4: 7.85547  Sterimol/L: 19.3168 
 
 Surface and Volume Properties
  Accessible surface: 641.966  Positive charged surface: 367.333  Negative charged surface: 274.633  Volume: 340.75
  Hydrophobic surface: 510.449  Hydrophilic surface: 131.517
 
 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.