ANALYTICONDISCOVERY-ZINC03840780

MMsINC code: MMs00027613

• Type: Neutral
• Formula: C₂₇H₃₃F₂N₃O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC=C)C)C)C(c2nc1NC(=O)c1c(F)cccc1F)C)C
• InChI: InChI=1/C27H33F2N3O3S/c1-6-12-32(5)25(35)14(2)16-10-11-27(4)13-19-22(15(3)21(27)23(16)33)30-26(36-19)31-24(34)20-17(28)8-7-9-18(20)29/h6-9,14-16,21,23,33H,1,10-13H2,2-5H3,(H,30,31,34)/t14-,15-,16-,21+,23-,27-/m0/s1

Potential Energy
Epot(MMFF94)=123.858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.641 g/mol
• logS: -6.19671
• SlogP: 5.00707
• Reactive groups: 0

Topological Properties

• Globularity: 0.0502281
• Sterimol/B1: 2.50823
• Sterimol/B2: 2.78019
• Sterimol/B3: 5.55731
• Sterimol/B4: 6.48056
• Sterimol/L: 24.6022

Surface and Volume Properties

• Accessible surface: 783.291
• Positive charged surface: 475.164
• Negative charged surface: 308.127
• Volume: 474.75
• Hydrophobic surface: 581.426
• Hydrophilic surface: 201.865

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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