ANALYTICONDISCOVERY-ZINC04151717

MMsINC code: MMs00029489

• Type: Neutral
• Formula: C₂₃H₃₀F₃N₃O₈S
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)CCC(O)=O)C(=O)NC(C(C)C)C(OC)=O)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C23H30F3N3O8S/c1-13(2)20(22(34)37-3)27-21(33)17-12-15(9-10-29(17)18(30)7-8-19(31)32)28-38(35,36)16-6-4-5-14(11-16)23(24,25)26/h4-6,11,13,15,17,20,28H,7-10,12H2,1-3H3,(H,27,33)(H,31,32)/t15-,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=106.453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.566 g/mol
• logS: -3.96954
• SlogP: 1.8334
• Reactive groups: 0

Topological Properties

• Globularity: 0.102429
• Sterimol/B1: 2.51261
• Sterimol/B2: 2.59914
• Sterimol/B3: 6.91658
• Sterimol/B4: 12.085
• Sterimol/L: 18.0483

Surface and Volume Properties

• Accessible surface: 814.743
• Positive charged surface: 460.285
• Negative charged surface: 354.459
• Volume: 466.75
• Hydrophobic surface: 451.075
• Hydrophilic surface: 363.668

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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