ENAMINE-ZINC02662917

MMsINC code: MMs01283428

• Type: Neutral
• Formula: C₂₆H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C26H26N2O3S/c1-2-18-28(22-13-4-3-5-14-22)32(30,31)23-15-8-12-21(19-23)26(29)27-25-17-9-11-20-10-6-7-16-24(20)25/h2-8,10,12-16,19,25H,1,9,11,17-18H2,(H,27,29)/t25-/m0/s1

Potential Energy
Epot(MMFF94)=94.3177 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.571 g/mol
• logS: -6.43342
• SlogP: 4.97077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0915561
• Sterimol/B1: 2.097
• Sterimol/B2: 3.44591
• Sterimol/B3: 5.5204
• Sterimol/B4: 6.78333
• Sterimol/L: 19.4207

Surface and Volume Properties

• Accessible surface: 700.078
• Positive charged surface: 396.461
• Negative charged surface: 303.616
• Volume: 425.875
• Hydrophobic surface: 589.137
• Hydrophilic surface: 110.941

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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