PUBCHEM-ZINC04699311

MMsINC code: MMs03159342

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₃S
• SMILES: S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NC1CCCC1
• InChI: InChI=1/C17H22N2O3S/c1-11(20)19-14(16(22)18-12-6-2-3-7-12)10-23-17(19)13-8-4-5-9-15(13)21/h4-5,8-9,12,14,17,21H,2-3,6-7,10H2,1H3,(H,18,22)/t14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=91.9864 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.44 g/mol
• logS: -3.22037
• SlogP: 2.509
• Reactive groups: 0

Topological Properties

• Globularity: 0.185986
• Sterimol/B1: 2.78154
• Sterimol/B2: 3.19394
• Sterimol/B3: 5.60443
• Sterimol/B4: 7.14258
• Sterimol/L: 13.2479

Surface and Volume Properties

• Accessible surface: 545.987
• Positive charged surface: 364.851
• Negative charged surface: 181.137
• Volume: 313
• Hydrophobic surface: 434.525
• Hydrophilic surface: 111.462

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