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ENAMINE-ZINC03404518

 MMsINC code: MMs01421850
Type: Neutral
Formula: C24H25N3O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(ccc3)C)cc
c2)cc1
InChI:   InChI=1/C24H25N3O6S2/c1-18-4-2-6-21(16-18)26-34(29,30)23-7-3-5-19(17-23)24(28)25-20-8-10-22(11-9-20)35(31,32)27-12-14-33-15-13-27/h2-11,16-17,26H,12-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.611 g/mol  logS: -5.69567  SlogP: 3.06902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059184  Sterimol/B1: 2.2454  Sterimol/B2: 2.34849  Sterimol/B3: 6.26168
  Sterimol/B4: 9.22504  Sterimol/L: 19.4347 
 
 Surface and Volume Properties
  Accessible surface: 772.973  Positive charged surface: 450.91  Negative charged surface: 322.063  Volume: 447.625
  Hydrophobic surface: 594.933  Hydrophilic surface: 178.04
 
 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.