PUBCHEM-ZINC01361220

MMsINC code: MMs02799565

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₃S
• SMILES: s1c2cc([nH]c2cc1)C(OC(C(=O)NC1CCCCC1)c1ccccc1)=O
• InChI: InChI=1/C21H22N2O3S/c24-20(22-15-9-5-2-6-10-15)19(14-7-3-1-4-8-14)26-21(25)17-13-18-16(23-17)11-12-27-18/h1,3-4,7-8,11-13,15,19,23H,2,5-6,9-10H2,(H,22,24)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=58.4861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.484 g/mol
• logS: -5.24359
• SlogP: 4.6719
• Reactive groups: 0

Topological Properties

• Globularity: 0.0759373
• Sterimol/B1: 2.50388
• Sterimol/B2: 3.27799
• Sterimol/B3: 4.70491
• Sterimol/B4: 9.7445
• Sterimol/L: 18.18

Surface and Volume Properties

• Accessible surface: 670.694
• Positive charged surface: 383.234
• Negative charged surface: 287.46
• Volume: 359.75
• Hydrophobic surface: 584.985
• Hydrophilic surface: 85.709

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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