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ASINEX-ZINC00312154

 MMsINC code: MMs00116320
Type: Neutral
Formula: C18H24N4OS
SMILES:   S(CC(=O)NC1CCCCC1)c1nnc(n1C)Cc1ccccc1
InChI:   InChI=1/C18H24N4OS/c1-22-16(12-14-8-4-2-5-9-14)20-21-18(22)24-13-17(23)19-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -4.77899  SlogP: 3.30607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554879  Sterimol/B1: 2.2028  Sterimol/B2: 2.57178  Sterimol/B3: 5.61669
  Sterimol/B4: 6.48955  Sterimol/L: 19.2178 
 
 Surface and Volume Properties
  Accessible surface: 630.617  Positive charged surface: 430.872  Negative charged surface: 199.744  Volume: 339.5
  Hydrophobic surface: 517.859  Hydrophilic surface: 112.758
 
 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.