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ENAMINE-ZINC03383489

 MMsINC code: MMs01408567
Type: Neutral
Formula: C26H28N2O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccccc1C(C)(C)C
InChI:   InChI=1/C26H28N2O3S/c1-18-16-19-10-5-8-15-24(19)28(18)32(30,31)21-12-9-11-20(17-21)25(29)27-23-14-7-6-13-22(23)26(2,3)4/h5-15,17-18H,16H2,1-4H3,(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -7.3095  SlogP: 5.37627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064648  Sterimol/B1: 2.77185  Sterimol/B2: 3.96676  Sterimol/B3: 4.82432
  Sterimol/B4: 7.88522  Sterimol/L: 17.9474 
 
 Surface and Volume Properties
  Accessible surface: 702.89  Positive charged surface: 395.729  Negative charged surface: 307.161  Volume: 428.25
  Hydrophobic surface: 565.713  Hydrophilic surface: 137.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.