PUBCHEM-ZINC03745162

MMsINC code: MMs03067983

• Type: Neutral
• Formula: C₂₀H₂₃NO₂S
• SMILES: S(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1cc(ccc1)C
• InChI: InChI=1/C20H23NO2S/c1-14-5-3-6-16(13-14)19(15-8-10-17(24-2)11-9-15)21-12-4-7-18(21)20(22)23/h3,5-6,8-11,13,18-19H,4,7,12H2,1-2H3,(H,22,23)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=106.876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.475 g/mol
• logS: -5.06777
• SlogP: 4.45082
• Reactive groups: 0

Topological Properties

• Globularity: 0.185703
• Sterimol/B1: 2.48313
• Sterimol/B2: 3.48779
• Sterimol/B3: 5.39991
• Sterimol/B4: 9.41262
• Sterimol/L: 14.8127

Surface and Volume Properties

• Accessible surface: 587.656
• Positive charged surface: 372.197
• Negative charged surface: 215.458
• Volume: 336.375
• Hydrophobic surface: 482.169
• Hydrophilic surface: 105.487

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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