ENAMINE-ZINC03416959

MMsINC code: MMs01429508

• Type: Neutral
• Formula: C₂₀H₂₇NO₂S
• SMILES: s1cccc1C1N(CCC1)CC(O)COc1ccccc1C(C)C
• InChI: InChI=1/C20H27NO2S/c1-15(2)17-7-3-4-9-19(17)23-14-16(22)13-21-11-5-8-18(21)20-10-6-12-24-20/h3-4,6-7,9-10,12,15-16,18,22H,5,8,11,13-14H2,1-2H3/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=84.3077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.507 g/mol
• logS: -4.44847
• SlogP: 4.5438
• Reactive groups: 0

Topological Properties

• Globularity: 0.101919
• Sterimol/B1: 2.9266
• Sterimol/B2: 3.97358
• Sterimol/B3: 4.71631
• Sterimol/B4: 6.89631
• Sterimol/L: 15.8873

Surface and Volume Properties

• Accessible surface: 643.128
• Positive charged surface: 419.597
• Negative charged surface: 223.531
• Volume: 351
• Hydrophobic surface: 568.216
• Hydrophilic surface: 74.912

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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