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ENAMINE-ZINC03478299

 MMsINC code: MMs01464591
Type: Neutral
Formula: C25H24N2O6S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)Nc1ccc(OC)cc1)=
O
InChI:   InChI=1/C25H24N2O6S/c1-3-16-27(21-9-5-4-6-10-21)34(30,31)23-11-7-8-19(17-23)25(29)33-18-24(28)26-20-12-14-22(32-2)15-13-20/h3-15,17H,1,16,18H2,2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -6.04707  SlogP: 3.872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397429  Sterimol/B1: 3.56415  Sterimol/B2: 4.18658  Sterimol/B3: 5.23728
  Sterimol/B4: 5.98351  Sterimol/L: 23.4914 
 
 Surface and Volume Properties
  Accessible surface: 790.303  Positive charged surface: 468.723  Negative charged surface: 321.58  Volume: 439.25
  Hydrophobic surface: 598.153  Hydrophilic surface: 192.15
 
 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.