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MAYBRIDGE-ZINC04333029

 MMsINC code: MMs02167447
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(CC(=O)c1ccccc1)C=1NN=C(NN=1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H22N4OS/c1-20(2,3)16-11-9-15(10-12-16)18-21-23-19(24-22-18)26-13-17(25)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=127.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -7.43247  SlogP: 3.7256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162231  Sterimol/B1: 2.47851  Sterimol/B2: 4.68624  Sterimol/B3: 4.85002
  Sterimol/B4: 5.17282  Sterimol/L: 21.1203 
 
 Surface and Volume Properties
  Accessible surface: 651.365  Positive charged surface: 370.598  Negative charged surface: 280.767  Volume: 357.625
  Hydrophobic surface: 435.922  Hydrophilic surface: 215.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.