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ASINEX-ZINC04853313

 MMsINC code: MMs00382892
Type: Neutral
Formula: C14H18N4O3S
SMILES:   S(CC(=O)NCC(OCC)=O)c1nc2cccnc2n1CC
InChI:   InChI=1/C14H18N4O3S/c1-3-18-13-10(6-5-7-15-13)17-14(18)22-9-11(19)16-8-12(20)21-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -4.53581  SlogP: 1.489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138801  Sterimol/B1: 2.05993  Sterimol/B2: 2.50707  Sterimol/B3: 3.42123
  Sterimol/B4: 8.15181  Sterimol/L: 20.0113 
 
 Surface and Volume Properties
  Accessible surface: 604.07  Positive charged surface: 426.852  Negative charged surface: 177.218  Volume: 296.875
  Hydrophobic surface: 404.28  Hydrophilic surface: 199.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.