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ENAMINE-ZINC03235342

 MMsINC code: MMs01321437
Type: Neutral
Formula: C26H25N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)C(=O)c2n3c(cc2-c2ccccc2)C=CC=C
3)cc1
InChI:   InChI=1/C26H25N3O4S/c1-3-28(4-2)34(32,33)22-15-13-20(14-16-22)27-26(31)25(30)24-23(19-10-6-5-7-11-19)18-21-12-8-9-17-29(21)24/h5-18H,3-4H2,1-2H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.569 g/mol  logS: -6.22444  SlogP: 4.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112693  Sterimol/B1: 2.5649  Sterimol/B2: 6.02714  Sterimol/B3: 7.16269
  Sterimol/B4: 7.71233  Sterimol/L: 17.6945 
 
 Surface and Volume Properties
  Accessible surface: 755.753  Positive charged surface: 407.173  Negative charged surface: 348.579  Volume: 444.375
  Hydrophobic surface: 601.26  Hydrophilic surface: 154.493
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.