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PUBCHEM-ZINC01131259

 MMsINC code: MMs02776278
Type: Neutral
Formula: C26H25N3O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2)cc1
InChI:   InChI=1/C26H25N3O3S/c1-3-29(4-2)33(31,32)21-16-14-20(15-17-21)27-26(30)23-18-25(19-10-6-5-7-11-19)28-24-13-9-8-12-22(23)24/h5-18H,3-4H2,1-2H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=111.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.57 g/mol  logS: -6.90657  SlogP: 5.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267955  Sterimol/B1: 3.30508  Sterimol/B2: 4.52646  Sterimol/B3: 5.02551
  Sterimol/B4: 8.16383  Sterimol/L: 20.4564 
 
 Surface and Volume Properties
  Accessible surface: 741.907  Positive charged surface: 410.166  Negative charged surface: 320.484  Volume: 436.5
  Hydrophobic surface: 599.561  Hydrophilic surface: 142.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.