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ANALYTICONDISCOVERY-ZINC04147982

 MMsINC code: MMs00029241
Type: Neutral
Formula: C21H25N5O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)c1cccnc1)C
InChI:   InChI=1/C21H25N5O6S/c1-32-21(29)17(11-15-5-3-7-22-12-15)24-19(27)18-14-25(9-10-26(18)33(2,30)31)20(28)16-6-4-8-23-13-16/h3-8,12-13,17-18H,9-11,14H2,1-2H3,(H,24,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.526 g/mol  logS: -1.35173  SlogP: -0.53693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969355  Sterimol/B1: 2.40239  Sterimol/B2: 3.68144  Sterimol/B3: 4.54124
  Sterimol/B4: 12.4971  Sterimol/L: 16.7073 
 
 Surface and Volume Properties
  Accessible surface: 686.862  Positive charged surface: 464.171  Negative charged surface: 222.691  Volume: 417.125
  Hydrophobic surface: 536.682  Hydrophilic surface: 150.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.