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PUBCHEM-ZINC00942851

 MMsINC code: MMs02743964
Type: Neutral
Formula: C26H32N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2ccc(cc2)C(CC(C)(C)C)(C)C
)cc1
InChI:   InChI=1/C26H32N4O4S/c1-25(2,3)18-26(4,5)19-7-11-21(12-8-19)34-17-23(31)29-20-9-13-22(14-10-20)35(32,33)30-24-27-15-6-16-28-24/h6-16H,17-18H2,1-5H3,(H,29,31)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.632 g/mol  logS: -8.67859  SlogP: 5.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236833  Sterimol/B1: 2.10048  Sterimol/B2: 4.65825  Sterimol/B3: 5.50018
  Sterimol/B4: 5.88715  Sterimol/L: 23.7287 
 
 Surface and Volume Properties
  Accessible surface: 789.756  Positive charged surface: 493.823  Negative charged surface: 295.933  Volume: 464.625
  Hydrophobic surface: 548.107  Hydrophilic surface: 241.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.