ANALYTICONDISCOVERY-ZINC05433852

MMsINC code: MMs00037718

• Type: Neutral
• Formula: C₂₁H₂₀N₄O₃S
• SMILES: s1cccc1-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccccc3)C2OC1
• InChI: InChI=1/C21H20N4O3S/c26-20(13-5-2-1-3-6-13)23-15-11-27-19-16(12-28-18(15)19)25-21-22-9-8-14(24-21)17-7-4-10-29-17/h1-10,15-16,18-19H,11-12H2,(H,23,26)(H,22,24,25)/t15-,16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=85.2971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.482 g/mol
• logS: -5.2271
• SlogP: 2.5818
• Reactive groups: 0

Topological Properties

• Globularity: 0.0214461
• Sterimol/B1: 3.36322
• Sterimol/B2: 3.46723
• Sterimol/B3: 3.84451
• Sterimol/B4: 7.12834
• Sterimol/L: 22.1949

Surface and Volume Properties

• Accessible surface: 687.824
• Positive charged surface: 419.193
• Negative charged surface: 268.631
• Volume: 374.125
• Hydrophobic surface: 579.532
• Hydrophilic surface: 108.292

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1