ANALYTICONDISCOVERY-ZINC04222392

MMsINC code: MMs00030828

• Type: Neutral
• Formula: C₃₁H₃₅F₂N₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1c(F)cccc1F)C(CC(=O)N(Cc1ccccc1)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C31H35F2N3O4S/c1-30-13-12-24(38)31(2,17-37)23(30)15-22-27(19(30)14-25(39)36(3)16-18-8-5-4-6-9-18)34-29(41-22)35-28(40)26-20(32)10-7-11-21(26)33/h4-11,19,23-24,37-38H,12-17H2,1-3H3,(H,34,35,40)/t19-,23+,24-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=221.826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.7 g/mol
• logS: -6.62518
• SlogP: 5.40417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718216
• Sterimol/B1: 2.73555
• Sterimol/B2: 5.07104
• Sterimol/B3: 5.92821
• Sterimol/B4: 6.0669
• Sterimol/L: 19.2231

Surface and Volume Properties

• Accessible surface: 771.962
• Positive charged surface: 475.261
• Negative charged surface: 296.701
• Volume: 524.5
• Hydrophobic surface: 604.492
• Hydrophilic surface: 167.47

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0