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PUBCHEM-ZINC06187780

 MMsINC code: MMs03588973
Type: Neutral
Formula: C22H21N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)Nc1c(cc(cc1C)C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C22H21N5OS/c1-13-8-14(2)18(15(3)9-13)27-21(28)17-6-4-16(5-7-17)10-29-22-19-20(24-11-23-19)25-12-26-22/h4-9,11-12H,10H2,1-3H3,(H,27,28)(H,23,24,25,26)

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Potential Energy
Epot(MMFF94)=110.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.51 g/mol  logS: -7.33735  SlogP: 5.08916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258888  Sterimol/B1: 3.12652  Sterimol/B2: 3.91916  Sterimol/B3: 4.10296
  Sterimol/B4: 5.2508  Sterimol/L: 21.939 
 
 Surface and Volume Properties
  Accessible surface: 694.25  Positive charged surface: 451.616  Negative charged surface: 242.634  Volume: 383.125
  Hydrophobic surface: 522.835  Hydrophilic surface: 171.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.