PUBCHEM-ZINC06357325

MMsINC code: MMs03683658

• Type: Neutral
• Formula: C₁₉H₂₃NO₃S
• SMILES: s1cc(cc1C(N1CCCC1C(O)=O)c1ccccc1OCC)C
• InChI: InChI=1/C19H23NO3S/c1-3-23-16-9-5-4-7-14(16)18(17-11-13(2)12-24-17)20-10-6-8-15(20)19(21)22/h4-5,7,9,11-12,15,18H,3,6,8,10H2,1-2H3,(H,21,22)/t15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=104.6 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.463 g/mol
• logS: -3.91718
• SlogP: 4.18912
• Reactive groups: 0

Topological Properties

• Globularity: 0.307104
• Sterimol/B1: 2.36318
• Sterimol/B2: 5.75677
• Sterimol/B3: 6.52297
• Sterimol/B4: 6.76175
• Sterimol/L: 12.7569

Surface and Volume Properties

• Accessible surface: 582.108
• Positive charged surface: 383.999
• Negative charged surface: 198.109
• Volume: 333.625
• Hydrophobic surface: 493.462
• Hydrophilic surface: 88.646

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