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ENAMINE-ZINC03243060

 MMsINC code: MMs01326008
Type: Neutral
Formula: C25H25N3O6S2
SMILES:   S(CC(=O)NCCc1ccc(OC)cc1)c1oc2c(n1)cc(S(=O)(=O)Nc1ccccc1OC)cc
2
InChI:   InChI=1/C25H25N3O6S2/c1-32-18-9-7-17(8-10-18)13-14-26-24(29)16-35-25-27-21-15-19(11-12-23(21)34-25)36(30,31)28-20-5-3-4-6-22(20)33-2/h3-12,15,28H,13-14,16H2,1-2H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=100.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.622 g/mol  logS: -7.40257  SlogP: 4.09677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036229  Sterimol/B1: 3.62974  Sterimol/B2: 3.91082  Sterimol/B3: 5.50545
  Sterimol/B4: 6.48116  Sterimol/L: 24.4247 
 
 Surface and Volume Properties
  Accessible surface: 839.366  Positive charged surface: 527.014  Negative charged surface: 312.352  Volume: 465.25
  Hydrophobic surface: 612.887  Hydrophilic surface: 226.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.