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ENAMINE-ZINC04864703

 MMsINC code: MMs01559226
Type: Neutral
Formula: C20H22N6O2S
SMILES:   s1cc(nc1N1CCOCC1)CC(=O)N\N=C(\C)/c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C20H22N6O2S/c1-15(16-2-4-18(5-3-16)26-7-6-21-14-26)23-24-19(27)12-17-13-29-20(22-17)25-8-10-28-11-9-25/h2-7,13-14H,8-12H2,1H3,(H,24,27)/b23-15+

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Potential Energy
Epot(MMFF94)=169.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.502 g/mol  logS: -4.07105  SlogP: 2.24827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334581  Sterimol/B1: 2.20006  Sterimol/B2: 3.01238  Sterimol/B3: 5.25611
  Sterimol/B4: 8.16159  Sterimol/L: 22.1264 
 
 Surface and Volume Properties
  Accessible surface: 698.051  Positive charged surface: 469.176  Negative charged surface: 228.875  Volume: 380.5
  Hydrophobic surface: 564.471  Hydrophilic surface: 133.58
 
 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: no related molecules available.