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ASINEX-ZINC02864933

 MMsINC code: MMs00279749
Type: Neutral
Formula: C14H19N3OS
SMILES:   S(Cc1ccc(OCCC)cc1)c1[nH]nc(n1)CC
InChI:   InChI=1/C14H19N3OS/c1-3-9-18-12-7-5-11(6-8-12)10-19-14-15-13(4-2)16-17-14/h5-8H,3-4,9-10H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.392 g/mol  logS: -4.14784  SlogP: 3.71457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378523  Sterimol/B1: 2.71294  Sterimol/B2: 2.99223  Sterimol/B3: 4.52935
  Sterimol/B4: 4.83667  Sterimol/L: 19.3022 
 
 Surface and Volume Properties
  Accessible surface: 568.855  Positive charged surface: 384.994  Negative charged surface: 183.861  Volume: 277
  Hydrophobic surface: 398.516  Hydrophilic surface: 170.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.