IFLAB-ZINC04569429

MMsINC code: MMs02059780

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₆S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCc1occc1)c1ccc(OC)cc1
• InChI: InChI=1/C19H23N3O6S/c1-27-15-6-8-17(9-7-15)29(25,26)22-10-2-4-14(22)12-20-18(23)19(24)21-13-16-5-3-11-28-16/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=71.1898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.474 g/mol
• logS: -3.76581
• SlogP: 1.1403
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547312
• Sterimol/B1: 2.8452
• Sterimol/B2: 3.36391
• Sterimol/B3: 4.6378
• Sterimol/B4: 6.31846
• Sterimol/L: 22.6287

Surface and Volume Properties

• Accessible surface: 690.432
• Positive charged surface: 424.897
• Negative charged surface: 265.535
• Volume: 373.875
• Hydrophobic surface: 526.255
• Hydrophilic surface: 164.177

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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