ANALYTICONDISCOVERY-ZINC04222152

MMsINC code: MMs00030602

• Type: Neutral
• Formula: C₃₀H₃₄FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C30H34FN3O4S/c1-29-13-12-24(36)30(2,17-35)23(29)15-22-26(21(29)14-25(37)32-16-18-6-4-3-5-7-18)33-28(39-22)34-27(38)19-8-10-20(31)11-9-19/h3-11,21,23-24,35-36H,12-17H2,1-2H3,(H,32,37)(H,33,34,38)/t21-,23+,24-,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=213.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.683 g/mol
• logS: -6.43619
• SlogP: 4.92287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569502
• Sterimol/B1: 2.62049
• Sterimol/B2: 4.88938
• Sterimol/B3: 8.46936
• Sterimol/B4: 8.76497
• Sterimol/L: 18.6113

Surface and Volume Properties

• Accessible surface: 820.903
• Positive charged surface: 501.739
• Negative charged surface: 319.164
• Volume: 502.25
• Hydrophobic surface: 624.43
• Hydrophilic surface: 196.473

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