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ASINEX-ZINC00479760

 MMsINC code: MMs00136900
Type: Neutral
Formula: C15H17N3O3S
SMILES:   s1c2c(nc1C(=O)N1CCN(CC1)C(OCC)=O)cccc2
InChI:   InChI=1/C15H17N3O3S/c1-2-21-15(20)18-9-7-17(8-10-18)14(19)13-16-11-5-3-4-6-12(11)22-13/h3-6H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -2.5614  SlogP: 2.2106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448045  Sterimol/B1: 1.969  Sterimol/B2: 3.17872  Sterimol/B3: 3.77553
  Sterimol/B4: 7.86557  Sterimol/L: 16.762 
 
 Surface and Volume Properties
  Accessible surface: 560.996  Positive charged surface: 367.504  Negative charged surface: 193.492  Volume: 288.875
  Hydrophobic surface: 436.806  Hydrophilic surface: 124.19
 
 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.