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ENAMINE-ZINC03246997

 MMsINC code: MMs01328351
Type: Neutral
Formula: C27H24ClF3N2O5S
SMILES:   Clc1ccc(cc1NC(=O)COC(=O)CC1N(S(=O)(=O)c2ccc(cc2)C)CCc2c1cccc
2)C(F)(F)F
InChI:   InChI=1/C27H24ClF3N2O5S/c1-17-6-9-20(10-7-17)39(36,37)33-13-12-18-4-2-3-5-21(18)24(33)15-26(35)38-16-25(34)32-23-14-19(27(29,30)31)8-11-22(23)28/h2-11,14,24H,12-13,15-16H2,1H3,(H,32,34)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.011 g/mol  logS: -7.80149  SlogP: 5.93429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136612  Sterimol/B1: 2.51194  Sterimol/B2: 4.32695  Sterimol/B3: 5.35961
  Sterimol/B4: 12.321  Sterimol/L: 16.918 
 
 Surface and Volume Properties
  Accessible surface: 816.448  Positive charged surface: 378.821  Negative charged surface: 437.627  Volume: 481.875
  Hydrophobic surface: 605.598  Hydrophilic surface: 210.85
 
 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.