ENAMINE-ZINC05495079

MMsINC code: MMs01617117

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₃S
• SMILES: S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NN1C(CCCC1C)C
• InChI: InChI=1/C22H27N3O3S/c1-16-7-5-8-17(2)25(16)23-22(26)19-10-6-11-20(15-19)29(27,28)24-14-13-18-9-3-4-12-21(18)24/h3-4,6,9-12,15-17H,5,7-8,13-14H2,1-2H3,(H,23,26)/t16-,17+

Potential Energy
Epot(MMFF94)=89.1132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.542 g/mol
• logS: -4.63374
• SlogP: 3.34567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0809439
• Sterimol/B1: 2.31562
• Sterimol/B2: 2.85808
• Sterimol/B3: 5.84062
• Sterimol/B4: 6.49802
• Sterimol/L: 18.576

Surface and Volume Properties

• Accessible surface: 666.918
• Positive charged surface: 415.862
• Negative charged surface: 251.056
• Volume: 393
• Hydrophobic surface: 552.709
• Hydrophilic surface: 114.209

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1