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ENAMINE-ZINC00982795

 MMsINC code: MMs01237047
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C26H29N3O4S/c1-19-13-14-22(17-20(19)2)29(34(3,32)33)18-25(30)28-24-12-8-7-11-23(24)26(31)27-16-15-21-9-5-4-6-10-21/h4-14,17H,15-16,18H2,1-3H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.21821  SlogP: 3.68061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154275  Sterimol/B1: 2.11811  Sterimol/B2: 3.0245  Sterimol/B3: 7.83579
  Sterimol/B4: 10.1801  Sterimol/L: 18.549 
 
 Surface and Volume Properties
  Accessible surface: 798.447  Positive charged surface: 460.765  Negative charged surface: 337.682  Volume: 453.75
  Hydrophobic surface: 687.746  Hydrophilic surface: 110.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.