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ASINEX-ZINC01341958

 MMsINC code: MMs00240204
Type: Neutral
Formula: C14H17N5O2S
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C14H17N5O2S/c1-4-8-18(9-5-2)22(20,21)13-6-7-14(12(3)10-13)19-11-15-16-17-19/h4-7,10-11H,1-2,8-9H2,3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -2.11982  SlogP: 1.33342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132974  Sterimol/B1: 3.0475  Sterimol/B2: 3.69813  Sterimol/B3: 4.7622
  Sterimol/B4: 5.8488  Sterimol/L: 15.9657 
 
 Surface and Volume Properties
  Accessible surface: 535.029  Positive charged surface: 262.627  Negative charged surface: 239.355  Volume: 293.625
  Hydrophobic surface: 339.877  Hydrophilic surface: 195.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.