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ENAMINE-ZINC03416474

 MMsINC code: MMs01429199
Type: Neutral
Formula: C25H30N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCC(=O)NCCC=1CCCCC=1)=O
InChI:   InChI=1/C25H30N2O6S/c1-27(22-10-6-7-11-23(22)32-2)34(30,31)21-14-12-20(13-15-21)25(29)33-18-24(28)26-17-16-19-8-4-3-5-9-19/h6-8,10-15H,3-5,9,16-18H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.589 g/mol  logS: -5.69433  SlogP: 3.6838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370668  Sterimol/B1: 2.43745  Sterimol/B2: 3.00123  Sterimol/B3: 5.21275
  Sterimol/B4: 7.00533  Sterimol/L: 24.4664 
 
 Surface and Volume Properties
  Accessible surface: 786.711  Positive charged surface: 537.361  Negative charged surface: 249.35  Volume: 457.625
  Hydrophobic surface: 634.128  Hydrophilic surface: 152.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.