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ASINEX-ZINC04230918

 MMsINC code: MMs00320434
Type: Neutral
Formula: C18H20N6O2S
SMILES:   S(CC(=O)NNC(=O)C(C)C)c1ncnc2n(ncc12)-c1ccc(cc1)C
InChI:   InChI=1/C18H20N6O2S/c1-11(2)17(26)23-22-15(25)9-27-18-14-8-21-24(16(14)19-10-20-18)13-6-4-12(3)5-7-13/h4-8,10-11H,9H2,1-3H3,(H,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=97.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.464 g/mol  logS: -5.72737  SlogP: 2.01942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010481  Sterimol/B1: 2.89507  Sterimol/B2: 3.29664  Sterimol/B3: 3.62466
  Sterimol/B4: 5.2855  Sterimol/L: 23.3673 
 
 Surface and Volume Properties
  Accessible surface: 678.494  Positive charged surface: 433.035  Negative charged surface: 239.207  Volume: 354.875
  Hydrophobic surface: 449.082  Hydrophilic surface: 229.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.