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ENAMINE-ZINC03311312

 MMsINC code: MMs01364079
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)NCc1ccccc1
)\C#N
InChI:   InChI=1/C25H23N3O5S/c26-17-21(25(29)27-18-19-4-2-1-3-5-19)16-22-8-11-24(33-22)20-6-9-23(10-7-20)34(30,31)28-12-14-32-15-13-28/h1-11,16H,12-15,18H2,(H,27,29)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -6.54348  SlogP: 3.45728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314232  Sterimol/B1: 2.50423  Sterimol/B2: 3.78788  Sterimol/B3: 4.00485
  Sterimol/B4: 10.4093  Sterimol/L: 20.7608 
 
 Surface and Volume Properties
  Accessible surface: 773.046  Positive charged surface: 450.35  Negative charged surface: 322.697  Volume: 435.75
  Hydrophobic surface: 607.863  Hydrophilic surface: 165.183
 
 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.