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ENAMINE-ZINC03466098

 MMsINC code: MMs01459624
Type: Neutral
Formula: C25H30N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NCCC=1CCCCC=1)
=O
InChI:   InChI=1/C25H30N2O6S/c1-27(21-11-13-22(32-2)14-12-21)34(30,31)23-10-6-9-20(17-23)25(29)33-18-24(28)26-16-15-19-7-4-3-5-8-19/h6-7,9-14,17H,3-5,8,15-16,18H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3003 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: 0.0284063  Sterimol/B1: 2.30913  Sterimol/B2: 2.79186  Sterimol/B3: 5.62923
  Sterimol/B4: 8.35298  Sterimol/L: 24.399 
 
 Surface and Volume Properties
  Accessible surface: 822.383  Positive charged surface: 554.844  Negative charged surface: 267.54  Volume: 458.125
  Hydrophobic surface: 654.346  Hydrophilic surface: 168.037
 
 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.