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ENAMINE-ZINC02630449

 MMsINC code: MMs01261821
Type: Neutral
Formula: C22H25N5O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)C(=O)NNC(=O)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C22H25N5O6S/c1-26-17-6-4-3-5-16(17)23-20(26)14-21(28)24-25-22(29)15-7-8-18(32-2)19(13-15)34(30,31)27-9-11-33-12-10-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=115.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.537 g/mol  logS: -4.04582  SlogP: 0.96567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041347  Sterimol/B1: 2.29953  Sterimol/B2: 2.85058  Sterimol/B3: 5.6883
  Sterimol/B4: 7.34147  Sterimol/L: 22.3059 
 
 Surface and Volume Properties
  Accessible surface: 761.664  Positive charged surface: 511.386  Negative charged surface: 250.278  Volume: 427.625
  Hydrophobic surface: 574.73  Hydrophilic surface: 186.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.