IFLAB-ZINC04569352

MMsINC code: MMs02059724

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)c1occc1)c1ccc(cc1)C
• InChI: InChI=1/C17H20N2O4S/c1-13-6-8-15(9-7-13)24(21,22)19-10-2-4-14(19)12-18-17(20)16-5-3-11-23-16/h3,5-9,11,14H,2,4,10,12H2,1H3,(H,18,20)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=43.8899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.423 g/mol
• logS: -4.01678
• SlogP: 2.17112
• Reactive groups: 0

Topological Properties

• Globularity: 0.118334
• Sterimol/B1: 3.16173
• Sterimol/B2: 4.10015
• Sterimol/B3: 4.17399
• Sterimol/B4: 5.48539
• Sterimol/L: 17.878

Surface and Volume Properties

• Accessible surface: 584.916
• Positive charged surface: 334.077
• Negative charged surface: 250.838
• Volume: 319.375
• Hydrophobic surface: 496.086
• Hydrophilic surface: 88.83

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