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ENAMINE-ZINC03431817

 MMsINC code: MMs01438160
Type: Neutral
Formula: C27H26F3NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(Oc1ccc(cc1C)-c1ccc(cc1)C)=O)c1ccccc1C(
F)(F)F
InChI:   InChI=1/C27H26F3NO4S/c1-18-7-9-20(10-8-18)22-11-12-24(19(2)17-22)35-26(32)21-13-15-31(16-14-21)36(33,34)25-6-4-3-5-23(25)27(28,29)30/h3-12,17,21H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.568 g/mol  logS: -7.86512  SlogP: 6.30704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346847  Sterimol/B1: 3.0448  Sterimol/B2: 4.40115  Sterimol/B3: 4.72502
  Sterimol/B4: 5.95702  Sterimol/L: 22.4964 
 
 Surface and Volume Properties
  Accessible surface: 752.727  Positive charged surface: 377.514  Negative charged surface: 362.184  Volume: 452.5
  Hydrophobic surface: 603.969  Hydrophilic surface: 148.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.