ANALYTICONDISCOVERY-ZINC05440592

MMsINC code: MMs00038394

• Type: Neutral
• Formula: C₂₀H₂₁FN₄O₅S
• SMILES: S(CC(=O)NC1C2OCC(Nc3nc(ccn3)-c3cc(F)ccc3)C2OC1)CC(O)=O
• InChI: InChI=1/C20H21FN4O5S/c21-12-3-1-2-11(6-12)13-4-5-22-20(24-13)25-15-8-30-18-14(7-29-19(15)18)23-16(26)9-31-10-17(27)28/h1-6,14-15,18-19H,7-10H2,(H,23,26)(H,27,28)(H,22,24,25)/t14-,15-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=97.4391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.475 g/mol
• logS: -5.11935
• SlogP: 1.1634
• Reactive groups: 0

Topological Properties

• Globularity: 0.0170523
• Sterimol/B1: 2.54319
• Sterimol/B2: 3.60825
• Sterimol/B3: 3.67325
• Sterimol/B4: 8.0453
• Sterimol/L: 25.3418

Surface and Volume Properties

• Accessible surface: 731.667
• Positive charged surface: 473.223
• Negative charged surface: 252.909
• Volume: 386.5
• Hydrophobic surface: 487.517
• Hydrophilic surface: 244.15

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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