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ASINEX-ZINC04984031

MMsINC code: MMs00422036

Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CCCNCc1cc2OCOc2cc1)c1ncccn1
InChI:   InChI=1/C15H17N3O2S/c1-6-17-15(18-7-1)21-8-2-5-16-10-12-3-4-13-14(9-12)20-11-19-13/h1,3-4,6-7,9,16H,2,5,8,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.3128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.60259  SlogP: 2.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332041  Sterimol/B1: 2.90368  Sterimol/B2: 3.54753  Sterimol/B3: 3.72618
  Sterimol/B4: 3.99192  Sterimol/L: 19.8946 
 
 Surface and Volume Properties
  Accessible surface: 571.928  Positive charged surface: 409.082  Negative charged surface: 162.846  Volume: 287.375
  Hydrophobic surface: 430.975  Hydrophilic surface: 140.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00422037
ASINEX-ZINC04984031