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ENAMINE-ZINC03361872

 MMsINC code: MMs01396347
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.448 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: 0.150498  Sterimol/B1: 4.49001  Sterimol/B2: 6.01488  Sterimol/B3: 6.47412
  Sterimol/B4: 6.48851  Sterimol/L: 17.3358 
 
 Surface and Volume Properties
  Accessible surface: 794.049  Positive charged surface: 396.97  Negative charged surface: 397.079  Volume: 483.375
  Hydrophobic surface: 466.093  Hydrophilic surface: 327.956
 
 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.