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ENAMINE-ZINC03214360

 MMsINC code: MMs01308860
Type: Neutral
Formula: C27H24ClF3N2O5S
SMILES:   Clc1cc(C(F)(F)F)c(NC(=O)COC(=O)CC2N(S(=O)(=O)c3ccc(cc3)C)CCc
3c2cccc3)cc1
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)32-23-11-8-19(28)14-22(23)27(29,30)31/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)=138.72 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: 0.100099  Sterimol/B1: 2.44237  Sterimol/B2: 3.55135  Sterimol/B3: 4.81723
  Sterimol/B4: 13.2765  Sterimol/L: 17.9563 
 
 Surface and Volume Properties
  Accessible surface: 811.539  Positive charged surface: 371.751  Negative charged surface: 439.789  Volume: 482
  Hydrophobic surface: 619.613  Hydrophilic surface: 191.926
 
 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.