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ENAMINE-ZINC03215875

 MMsINC code: MMs01309927
Type: Neutral
Formula: C26H20F6N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)Nc1cc(cc(c1)C(
F)(F)F)C(F)(F)F)=O
InChI:   InChI=1/C26H20F6N2O5S/c1-15-9-16-5-2-3-8-22(16)34(15)40(37,38)21-7-4-6-17(10-21)24(36)39-14-23(35)33-20-12-18(25(27,28)29)11-19(13-20)26(30,31)32/h2-8,10-13,15H,9,14H2,1H3,(H,33,35)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=146.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.509 g/mol  logS: -8.12464  SlogP: 6.28257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524558  Sterimol/B1: 2.49941  Sterimol/B2: 3.54164  Sterimol/B3: 5.77653
  Sterimol/B4: 7.73113  Sterimol/L: 21.6592 
 
 Surface and Volume Properties
  Accessible surface: 812.139  Positive charged surface: 344.112  Negative charged surface: 468.027  Volume: 462.375
  Hydrophobic surface: 459.717  Hydrophilic surface: 352.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.