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ENAMINE-ZINC03566555

 MMsINC code: MMs01511798
Type: Neutral
Formula: C25H21NO6S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(Oc1cc2OC(=O)C=C(c2cc1)
C)=O
InChI:   InChI=1/C25H21NO6S/c1-16-7-9-19(10-8-16)26(3)33(29,30)21-6-4-5-18(14-21)25(28)31-20-11-12-22-17(2)13-24(27)32-23(22)15-20/h4-15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.51 g/mol  logS: -7.4268  SlogP: 4.36162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545037  Sterimol/B1: 2.00164  Sterimol/B2: 3.46892  Sterimol/B3: 3.94914
  Sterimol/B4: 11.3513  Sterimol/L: 18.46 
 
 Surface and Volume Properties
  Accessible surface: 734.812  Positive charged surface: 404.617  Negative charged surface: 330.195  Volume: 416.25
  Hydrophobic surface: 587.196  Hydrophilic surface: 147.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.