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ENAMINE-ZINC03426537

 MMsINC code: MMs01434831
Type: Neutral
Formula: C22H27ClN2O6S
SMILES:   Clc1cc(NC(=O)C(OC(=O)c2cc(S(=O)(=O)N(CC)CC)c(cc2)C)C)c(OC)cc
1
InChI:   InChI=1/C22H27ClN2O6S/c1-6-25(7-2)32(28,29)20-12-16(9-8-14(20)3)22(27)31-15(4)21(26)24-18-13-17(23)10-11-19(18)30-5/h8-13,15H,6-7H2,1-5H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.985 g/mol  logS: -5.60337  SlogP: 3.87152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738252  Sterimol/B1: 2.57031  Sterimol/B2: 4.41181  Sterimol/B3: 6.33167
  Sterimol/B4: 6.76693  Sterimol/L: 19.0427 
 
 Surface and Volume Properties
  Accessible surface: 759.785  Positive charged surface: 450.53  Negative charged surface: 309.255  Volume: 433.125
  Hydrophobic surface: 593.557  Hydrophilic surface: 166.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.