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ENAMINE-ZINC03340171

 MMsINC code: MMs01382660
Type: Neutral
Formula: C23H26N4O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CO\N=C\2/c3c(N(CCC)C/2=O)cccc
3)cc1
InChI:   InChI=1/C23H26N4O6S/c1-2-11-27-20-6-4-3-5-19(20)22(23(27)29)25-33-16-21(28)24-17-7-9-18(10-8-17)34(30,31)26-12-14-32-15-13-26/h3-10H,2,11-16H2,1H3,(H,24,28)/b25-22-

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Potential Energy
Epot(MMFF94)=128.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.549 g/mol  logS: -4.89273  SlogP: 1.8235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184728  Sterimol/B1: 2.12006  Sterimol/B2: 3.49972  Sterimol/B3: 4.1759
  Sterimol/B4: 9.47138  Sterimol/L: 23.1607 
 
 Surface and Volume Properties
  Accessible surface: 788.655  Positive charged surface: 525.127  Negative charged surface: 263.527  Volume: 435.5
  Hydrophobic surface: 598.914  Hydrophilic surface: 189.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.