CHEMDIV-ZINC04959263

MMsINC code: MMs00973752

• Type: Neutral
• Formula: C₂₀H₂₄FN₃O₃S
• SMILES: s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCc1ccc(F)cc1)C
• InChI: InChI=1/C20H24FN3O3S/c1-14(18(17-3-2-12-28-17)24-8-10-27-11-9-24)23-20(26)19(25)22-13-15-4-6-16(21)7-5-15/h2-7,12,14,18H,8-11,13H2,1H3,(H,22,25)(H,23,26)/t14-,18+/m1/s1

Potential Energy
Epot(MMFF94)=108.116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.494 g/mol
• logS: -4.08971
• SlogP: 2.4435
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559717
• Sterimol/B1: 2.01389
• Sterimol/B2: 5.00398
• Sterimol/B3: 5.5318
• Sterimol/B4: 6.65993
• Sterimol/L: 19.4055

Surface and Volume Properties

• Accessible surface: 673.754
• Positive charged surface: 414.061
• Negative charged surface: 259.693
• Volume: 372.25
• Hydrophobic surface: 552.268
• Hydrophilic surface: 121.486

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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