CHEMDIV-ZINC02938387

MMsINC code: MMs00894305

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₄S
• SMILES: S(=O)(=O)(NCC1CCC(CC1)C(=O)NCC1OCCC1)c1ccc(cc1)C
• InChI: InChI=1/C20H30N2O4S/c1-15-4-10-19(11-5-15)27(24,25)22-13-16-6-8-17(9-7-16)20(23)21-14-18-3-2-12-26-18/h4-5,10-11,16-18,22H,2-3,6-9,12-14H2,1H3,(H,21,23)/t16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=42.9958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.536 g/mol
• logS: -3.3531
• SlogP: 2.37492
• Reactive groups: 0

Topological Properties

• Globularity: 0.127683
• Sterimol/B1: 2.1399
• Sterimol/B2: 2.83195
• Sterimol/B3: 5.41142
• Sterimol/B4: 10.5761
• Sterimol/L: 14.5971

Surface and Volume Properties

• Accessible surface: 689.64
• Positive charged surface: 470.583
• Negative charged surface: 219.058
• Volume: 377.25
• Hydrophobic surface: 574.864
• Hydrophilic surface: 114.776

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1