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PUBCHEM-ZINC03205534

 MMsINC code: MMs03007740
Type: Neutral
Formula: C26H21N3OS
SMILES:   s1c2c(nc1-c1cc(\N=C\c3cc(n(c3C)-c3ccccc3)C)ccc1O)cccc2
InChI:   InChI=1/C26H21N3OS/c1-17-14-19(18(2)29(17)21-8-4-3-5-9-21)16-27-20-12-13-24(30)22(15-20)26-28-23-10-6-7-11-25(23)31-26/h3-16,30H,1-2H3/b27-16+

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Potential Energy
Epot(MMFF94)=120.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.54 g/mol  logS: -7.10631  SlogP: 6.82704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275894  Sterimol/B1: 2.39748  Sterimol/B2: 4.18483  Sterimol/B3: 4.91935
  Sterimol/B4: 7.22414  Sterimol/L: 20.9237 
 
 Surface and Volume Properties
  Accessible surface: 727.491  Positive charged surface: 411.239  Negative charged surface: 316.252  Volume: 412.75
  Hydrophobic surface: 645.43  Hydrophilic surface: 82.061
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.