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PUBCHEM-ZINC04671017

 MMsINC code: MMs03151186
Type: Neutral
Formula: C22H29N3O2S
SMILES:   S(CC(=O)NCC1CCCCC1)C1=N\C(=C/c2ccc(cc2)C)\C(=O)N1CC
InChI:   InChI=1/C22H29N3O2S/c1-3-25-21(27)19(13-17-11-9-16(2)10-12-17)24-22(25)28-15-20(26)23-14-18-7-5-4-6-8-18/h9-13,18H,3-8,14-15H2,1-2H3,(H,23,26)/b19-13+

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Potential Energy
Epot(MMFF94)=60.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -6.82322  SlogP: 3.98372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193649  Sterimol/B1: 2.53849  Sterimol/B2: 2.93492  Sterimol/B3: 3.47471
  Sterimol/B4: 9.35452  Sterimol/L: 21.999 
 
 Surface and Volume Properties
  Accessible surface: 723.807  Positive charged surface: 503.746  Negative charged surface: 220.061  Volume: 398.5
  Hydrophobic surface: 601.822  Hydrophilic surface: 121.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.