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ASINEX-ZINC04130396

 MMsINC code: MMs00307631
Type: Neutral
Formula: C15H21N3OS
SMILES:   S(CCCC)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C15H21N3OS/c1-4-6-11-20-15-17-16-14(18(15)5-2)12-7-9-13(19-3)10-8-12/h7-10H,4-6,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -5.60798  SlogP: 4.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163565  Sterimol/B1: 2.71676  Sterimol/B2: 2.90047  Sterimol/B3: 3.29779
  Sterimol/B4: 6.01455  Sterimol/L: 19.7112 
 
 Surface and Volume Properties
  Accessible surface: 562.013  Positive charged surface: 386.059  Negative charged surface: 175.954  Volume: 291.625
  Hydrophobic surface: 440.862  Hydrophilic surface: 121.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.