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ENAMINE-ZINC03361870

 MMsINC code: MMs01396346
Type: Neutral
Formula: C27H30F3NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(OCC1=CC(Oc2c1cc(C(C)C)c(c2)C)=O)=O)c1c
c(ccc1)C(F)(F)F
InChI:   InChI=1/C27H30F3NO6S/c1-15(2)9-23(31-38(34,35)20-8-6-7-19(12-20)27(28,29)30)26(33)36-14-18-11-25(32)37-24-10-17(5)21(16(3)4)13-22(18)24/h6-8,10-13,15-16,23,31H,9,14H2,1-5H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.598 g/mol  logS: -9.41533  SlogP: 5.68752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115891  Sterimol/B1: 5.27264  Sterimol/B2: 5.28956  Sterimol/B3: 6.39873
  Sterimol/B4: 6.54583  Sterimol/L: 19.556 
 
 Surface and Volume Properties
  Accessible surface: 810.209  Positive charged surface: 418.174  Negative charged surface: 392.035  Volume: 484
  Hydrophobic surface: 478.033  Hydrophilic surface: 332.176
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.