ANALYTICONDISCOVERY-ZINC04222158

MMsINC code: MMs00030608

• Type: Neutral
• Formula: C₃₁H₃₆FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)NC(C)c1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C31H36FN3O4S/c1-18(19-7-5-4-6-8-19)33-26(38)15-22-27-23(16-24-30(22,2)14-13-25(37)31(24,3)17-36)40-29(34-27)35-28(39)20-9-11-21(32)12-10-20/h4-12,18,22,24-25,36-37H,13-17H2,1-3H3,(H,33,38)(H,34,35,39)/t18-,22+,24-,25+,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=219.128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.71 g/mol
• logS: -6.7634
• SlogP: 5.31297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0592612
• Sterimol/B1: 3.68954
• Sterimol/B2: 3.74157
• Sterimol/B3: 7.42875
• Sterimol/B4: 10.3851
• Sterimol/L: 18.3284

Surface and Volume Properties

• Accessible surface: 822.371
• Positive charged surface: 494.767
• Negative charged surface: 327.605
• Volume: 518.75
• Hydrophobic surface: 628.022
• Hydrophilic surface: 194.349

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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