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ENAMINE-ZINC03439323

 MMsINC code: MMs01443008
Type: Neutral
Formula: C23H26N4O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)COC(=O)C(NC(=O)C)Cc2c3c([nH]c2)c
ccc3)cc1
InChI:   InChI=1/C23H26N4O6S/c1-15(28)25-21(12-16-13-24-20-7-5-4-6-19(16)20)23(30)33-14-22(29)26-17-8-10-18(11-9-17)34(31,32)27(2)3/h4-11,13,21,24H,12,14H2,1-3H3,(H,25,28)(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.549 g/mol  logS: -4.2079  SlogP: 1.64727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275426  Sterimol/B1: 2.31499  Sterimol/B2: 2.80984  Sterimol/B3: 4.8742
  Sterimol/B4: 10.8223  Sterimol/L: 21.273 
 
 Surface and Volume Properties
  Accessible surface: 777.464  Positive charged surface: 498.142  Negative charged surface: 275.572  Volume: 438
  Hydrophobic surface: 571.928  Hydrophilic surface: 205.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.