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ENAMINE-ZINC03515406

 MMsINC code: MMs01485804
Type: Neutral
Formula: C25H24N2O6S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(OC(C(=O)Nc2ccccc2)C)=O)c(OC)c
c1
InChI:   InChI=1/C25H24N2O6S/c1-17(24(28)26-19-9-4-3-5-10-19)33-25(29)21-16-20(12-13-23(21)32-2)34(30,31)27-15-14-18-8-6-7-11-22(18)27/h3-13,16-17H,14-15H2,1-2H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -6.06192  SlogP: 3.63057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836437  Sterimol/B1: 3.00098  Sterimol/B2: 4.1724  Sterimol/B3: 5.26642
  Sterimol/B4: 9.96984  Sterimol/L: 16.5499 
 
 Surface and Volume Properties
  Accessible surface: 746.669  Positive charged surface: 459.913  Negative charged surface: 286.756  Volume: 436
  Hydrophobic surface: 615.369  Hydrophilic surface: 131.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.