PUBCHEM-ZINC04699316

MMsINC code: MMs03159347

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₃S
• SMILES: S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NC1CCCCC1
• InChI: InChI=1/C18H24N2O3S/c1-12(21)20-15(17(23)19-13-7-3-2-4-8-13)11-24-18(20)14-9-5-6-10-16(14)22/h5-6,9-10,13,15,18,22H,2-4,7-8,11H2,1H3,(H,19,23)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=103.226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.467 g/mol
• logS: -3.73559
• SlogP: 2.8991
• Reactive groups: 0

Topological Properties

• Globularity: 0.0712978
• Sterimol/B1: 2.2812
• Sterimol/B2: 2.40874
• Sterimol/B3: 5.1933
• Sterimol/B4: 6.63815
• Sterimol/L: 17.0199

Surface and Volume Properties

• Accessible surface: 574.242
• Positive charged surface: 385.71
• Negative charged surface: 188.532
• Volume: 328.875
• Hydrophobic surface: 460.976
• Hydrophilic surface: 113.266

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