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ENAMINE-ZINC03258283

 MMsINC code: MMs01335025
Type: Neutral
Formula: C25H28N2O4S
SMILES:   S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C25H28N2O4S/c1-19(13-14-20-9-5-4-6-10-20)26-25(28)21-15-17-22(18-16-21)32(29,30)27(2)23-11-7-8-12-24(23)31-3/h4-12,15-19H,13-14H2,1-3H3,(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.575 g/mol  logS: -5.67716  SlogP: 4.27137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108715  Sterimol/B1: 2.25655  Sterimol/B2: 4.53759  Sterimol/B3: 5.43545
  Sterimol/B4: 8.80195  Sterimol/L: 19.8241 
 
 Surface and Volume Properties
  Accessible surface: 739.207  Positive charged surface: 451.375  Negative charged surface: 287.831  Volume: 437.875
  Hydrophobic surface: 635.228  Hydrophilic surface: 103.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.