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PUBCHEM-ZINC00645355

 MMsINC code: MMs02719699
Type: Neutral
Formula: C26H28N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)(C(=O)Nc1cc(ccc1C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28N2O3S/c1-20-13-14-21(2)24(19-20)27-25(29)26(22-9-5-3-6-10-22)15-17-28(18-16-26)32(30,31)23-11-7-4-8-12-23/h3-14,19H,15-18H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -6.06013  SlogP: 4.66464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181265  Sterimol/B1: 2.24891  Sterimol/B2: 2.64836  Sterimol/B3: 6.06094
  Sterimol/B4: 10.4413  Sterimol/L: 15.9926 
 
 Surface and Volume Properties
  Accessible surface: 701.247  Positive charged surface: 390.461  Negative charged surface: 310.786  Volume: 428.375
  Hydrophobic surface: 635.119  Hydrophilic surface: 66.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.