ANALYTICONDISCOVERY-ZINC04222156

MMsINC code: MMs00030606

• Type: Neutral
• Formula: C₂₈H₃₂FN₃O₄S₂
• SMILES: s1cccc1CNC(=O)CC1c2nc(sc2CC2C(CO)(C)C(O)CCC12C)NC(=O)c1ccc(F)cc1
• InChI: InChI=1/C28H32FN3O4S2/c1-27-10-9-22(34)28(2,15-33)21(27)13-20-24(19(27)12-23(35)30-14-18-4-3-11-37-18)31-26(38-20)32-25(36)16-5-7-17(29)8-6-16/h3-8,11,19,21-22,33-34H,9-10,12-15H2,1-2H3,(H,30,35)(H,31,32,36)/t19-,21+,22-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=205.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.711 g/mol
• logS: -6.24286
• SlogP: 4.98437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542632
• Sterimol/B1: 2.52939
• Sterimol/B2: 4.79647
• Sterimol/B3: 7.66583
• Sterimol/B4: 9.12714
• Sterimol/L: 19.2216

Surface and Volume Properties

• Accessible surface: 809.419
• Positive charged surface: 467.222
• Negative charged surface: 342.197
• Volume: 494.25
• Hydrophobic surface: 612.045
• Hydrophilic surface: 197.374

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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