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ENAMINE-ZINC03368231

 MMsINC code: MMs01400000
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(NC(C)C)c1ccc(NC(=O)C(Oc2ccc(cc2)C(=O)c2ccccc2)C)cc
1
InChI:   InChI=1/C25H26N2O5S/c1-17(2)27-33(30,31)23-15-11-21(12-16-23)26-25(29)18(3)32-22-13-9-20(10-14-22)24(28)19-7-5-4-6-8-19/h4-18,27H,1-3H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -6.32411  SlogP: 4.0103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261959  Sterimol/B1: 3.64832  Sterimol/B2: 3.97475  Sterimol/B3: 4.14597
  Sterimol/B4: 5.24376  Sterimol/L: 24.8524 
 
 Surface and Volume Properties
  Accessible surface: 768.641  Positive charged surface: 421.176  Negative charged surface: 347.465  Volume: 436.5
  Hydrophobic surface: 556.309  Hydrophilic surface: 212.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.