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CHEMBRIDGE-ZINC02868774

 MMsINC code: MMs00729920
Type: Neutral
Formula: C22H22N4O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC=C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C22H22N4O2S/c1-3-14-26-20(16(2)23-21(28)18-12-8-5-9-13-18)24-25-22(26)29-15-19(27)17-10-6-4-7-11-17/h3-13,16H,1,14-15H2,2H3,(H,23,28)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=72.3664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.16907  SlogP: 4.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379985  Sterimol/B1: 2.20929  Sterimol/B2: 5.31592  Sterimol/B3: 5.552
  Sterimol/B4: 7.68632  Sterimol/L: 20.8578 
 
 Surface and Volume Properties
  Accessible surface: 711.141  Positive charged surface: 377.44  Negative charged surface: 333.7  Volume: 391.75
  Hydrophobic surface: 509.212  Hydrophilic surface: 201.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.