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ENAMINE-ZINC06932945

 MMsINC code: MMs01712832
Type: Neutral
Formula: C21H26N6OS
SMILES:   S(CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)c1nnc(n1CC=C)C
InChI:   InChI=1/C21H26N6OS/c1-6-12-26-15(2)23-24-20(26)29-14-19(28)22-18-13-17(21(3,4)5)25-27(18)16-10-8-7-9-11-16/h6-11,13H,1,12,14H2,2-5H3,(H,22,28)

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Potential Energy
Epot(MMFF94)=111.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.546 g/mol  logS: -5.36935  SlogP: 4.25292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359786  Sterimol/B1: 3.14383  Sterimol/B2: 4.15685  Sterimol/B3: 6.30691
  Sterimol/B4: 7.15931  Sterimol/L: 17.8267 
 
 Surface and Volume Properties
  Accessible surface: 726.622  Positive charged surface: 423.077  Negative charged surface: 303.544  Volume: 401.5
  Hydrophobic surface: 513.813  Hydrophilic surface: 212.809
 
 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.