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ENAMINE-ZINC03429459

 MMsINC code: MMs01436633
Type: Neutral
Formula: C24H34N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)CCc1cc(C(C)(C)C)c(O)c(c1)C(C)(C
)C
InChI:   InChI=1/C24H34N2O4S/c1-23(2,3)19-13-17(14-20(22(19)28)24(4,5)6)9-12-21(27)26-15-16-7-10-18(11-8-16)31(25,29)30/h7-8,10-11,13-14,28H,9,12,15H2,1-6H3,(H,26,27)(H2,25,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.612 g/mol  logS: -6.51922  SlogP: 4.14997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676509  Sterimol/B1: 2.42953  Sterimol/B2: 4.52819  Sterimol/B3: 4.58793
  Sterimol/B4: 9.76641  Sterimol/L: 20.3344 
 
 Surface and Volume Properties
  Accessible surface: 772.989  Positive charged surface: 482.788  Negative charged surface: 290.201  Volume: 434.375
  Hydrophobic surface: 471.348  Hydrophilic surface: 301.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01436634
ENAMINE-ZINC03429459