PUBCHEM-ZINC06303007

MMsINC code: MMs03668186

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₂S
• SMILES: s1c2c(nc1C(N1CCCCC1C(O)=O)c1ccccc1C)cccc2
• InChI: InChI=1/C21H22N2O2S/c1-14-8-2-3-9-15(14)19(23-13-7-6-11-17(23)21(24)25)20-22-16-10-4-5-12-18(16)26-20/h2-5,8-10,12,17,19H,6-7,11,13H2,1H3,(H,24,25)/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=208.981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.485 g/mol
• logS: -4.76507
• SlogP: 4.72872
• Reactive groups: 0

Topological Properties

• Globularity: 0.217197
• Sterimol/B1: 2.95598
• Sterimol/B2: 3.68164
• Sterimol/B3: 5.37503
• Sterimol/B4: 8.43691
• Sterimol/L: 14.0284

Surface and Volume Properties

• Accessible surface: 580.333
• Positive charged surface: 345.984
• Negative charged surface: 234.348
• Volume: 343.125
• Hydrophobic surface: 489.644
• Hydrophilic surface: 90.689

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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