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ENAMINE-ZINC03363355

 MMsINC code: MMs01397194
Type: Neutral
Formula: C26H26F3N3O5S
SMILES:   S(=O)(=O)(NCC(=O)NNC(=O)c1ccc(cc1)COc1ccc(cc1)C(C)(C)C)c1ccc
(F)c(F)c1F
InChI:   InChI=1/C26H26F3N3O5S/c1-26(2,3)18-8-10-19(11-9-18)37-15-16-4-6-17(7-5-16)25(34)32-31-22(33)14-30-38(35,36)21-13-12-20(27)23(28)24(21)29/h4-13,30H,14-15H2,1-3H3,(H,31,33)(H,32,34)

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Potential Energy
Epot(MMFF94)=115.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.57 g/mol  logS: -8.17062  SlogP: 3.9863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190501  Sterimol/B1: 3.17634  Sterimol/B2: 3.75839  Sterimol/B3: 3.90867
  Sterimol/B4: 6.51737  Sterimol/L: 27.0194 
 
 Surface and Volume Properties
  Accessible surface: 853.655  Positive charged surface: 435.916  Negative charged surface: 417.739  Volume: 473.25
  Hydrophobic surface: 601.405  Hydrophilic surface: 252.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.