NIH-ZINC04195326

MMsINC code: MMs02533216

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₄S
• SMILES: S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NC(CC)CO
• InChI: InChI=1/C20H24N2O4S/c1-3-17(13-23)21-20(24)16-8-6-9-18(12-16)27(25,26)22-14(2)11-15-7-4-5-10-19(15)22/h4-10,12,14,17,23H,3,11,13H2,1-2H3,(H,21,24)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=79.3625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.488 g/mol
• logS: -4.10595
• SlogP: 2.32717
• Reactive groups: 0

Topological Properties

• Globularity: 0.122006
• Sterimol/B1: 2.32977
• Sterimol/B2: 5.17413
• Sterimol/B3: 6.36816
• Sterimol/B4: 7.06857
• Sterimol/L: 15.5036

Surface and Volume Properties

• Accessible surface: 630.927
• Positive charged surface: 385.435
• Negative charged surface: 245.492
• Volume: 363.25
• Hydrophobic surface: 463.846
• Hydrophilic surface: 167.081

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