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ENAMINE-ZINC02725860

 MMsINC code: MMs01286477
Type: Neutral
Formula: C19H28N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NC(=O)NC(C)(C)C)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H28N4O6S/c1-19(2,3)21-18(25)20-17(24)13-22-6-8-23(9-7-22)30(26,27)14-4-5-15-16(12-14)29-11-10-28-15/h4-5,12H,6-11,13H2,1-3H3,(H2,20,21,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.521 g/mol  logS: -2.9775  SlogP: 0.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717848  Sterimol/B1: 2.78181  Sterimol/B2: 4.74225  Sterimol/B3: 5.9614
  Sterimol/B4: 6.1558  Sterimol/L: 19.6018 
 
 Surface and Volume Properties
  Accessible surface: 699.614  Positive charged surface: 504.883  Negative charged surface: 194.732  Volume: 391.125
  Hydrophobic surface: 488.524  Hydrophilic surface: 211.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules


MMs01286478
ENAMINE-ZINC02725860