IFLAB-ZINC04569203

MMsINC code: MMs02059653

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₅S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCc1occc1)c1ccccc1
• InChI: InChI=1/C19H23N3O5S/c23-18(20-11-10-16-7-5-13-27-16)19(24)21-14-15-6-4-12-22(15)28(25,26)17-8-2-1-3-9-17/h1-3,5,7-9,13,15H,4,6,10-12,14H2,(H,20,23)(H,21,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=64.0972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.475 g/mol
• logS: -3.7769
• SlogP: 0.90777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0665785
• Sterimol/B1: 2.50732
• Sterimol/B2: 3.87763
• Sterimol/B3: 4.45435
• Sterimol/B4: 6.81796
• Sterimol/L: 21.2323

Surface and Volume Properties

• Accessible surface: 677.917
• Positive charged surface: 400.072
• Negative charged surface: 277.845
• Volume: 366.375
• Hydrophobic surface: 535.489
• Hydrophilic surface: 142.428

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