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ENAMINE-ZINC03327200

 MMsINC code: MMs01374115
Type: Neutral
Formula: C25H28N2O3S
SMILES:   S(=O)(=O)(N(CCC(=O)Nc1c(cc(cc1C)C)C)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C25H28N2O3S/c1-18-10-12-22(13-11-18)27(31(29,30)23-8-6-5-7-9-23)15-14-24(28)26-25-20(3)16-19(2)17-21(25)4/h5-13,16-17H,14-15H2,1-4H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.576 g/mol  logS: -6.26943  SlogP: 5.14438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424795  Sterimol/B1: 2.08894  Sterimol/B2: 2.40946  Sterimol/B3: 4.81031
  Sterimol/B4: 11.5388  Sterimol/L: 18.0727 
 
 Surface and Volume Properties
  Accessible surface: 726.132  Positive charged surface: 410.679  Negative charged surface: 315.453  Volume: 423.875
  Hydrophobic surface: 647.925  Hydrophilic surface: 78.207
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.