IFLAB-ZINC04569374

MMsINC code: MMs02059740

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₅S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCc1occc1)c1ccc(cc1)C
• InChI: InChI=1/C20H25N3O5S/c1-15-6-8-18(9-7-15)29(26,27)23-12-2-4-16(23)14-22-20(25)19(24)21-11-10-17-5-3-13-28-17/h3,5-9,13,16H,2,4,10-12,14H2,1H3,(H,21,24)(H,22,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=66.8158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.502 g/mol
• logS: -4.25082
• SlogP: 1.21619
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569248
• Sterimol/B1: 2.77754
• Sterimol/B2: 3.975
• Sterimol/B3: 4.34478
• Sterimol/B4: 6.77794
• Sterimol/L: 22.2013

Surface and Volume Properties

• Accessible surface: 708.704
• Positive charged surface: 424.304
• Negative charged surface: 284.4
• Volume: 383
• Hydrophobic surface: 564.305
• Hydrophilic surface: 144.399

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