ENAMINE-ZINC02628609

MMsINC code: MMs01260655

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₄S
• SMILES: S(=O)(=O)(N1CCCCC1C(=O)NCc1occc1)c1ccc(cc1)C
• InChI: InChI=1/C18H22N2O4S/c1-14-7-9-16(10-8-14)25(22,23)20-11-3-2-6-17(20)18(21)19-13-15-5-4-12-24-15/h4-5,7-10,12,17H,2-3,6,11,13H2,1H3,(H,19,21)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=72.534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.45 g/mol
• logS: -4.21855
• SlogP: 2.71402
• Reactive groups: 0

Topological Properties

• Globularity: 0.119311
• Sterimol/B1: 2.43302
• Sterimol/B2: 2.95521
• Sterimol/B3: 5.58981
• Sterimol/B4: 8.47234
• Sterimol/L: 16.917

Surface and Volume Properties

• Accessible surface: 596.115
• Positive charged surface: 361.014
• Negative charged surface: 235.101
• Volume: 332.75
• Hydrophobic surface: 512.075
• Hydrophilic surface: 84.04

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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