ANALYTICONDISCOVERY-ZINC04151635

MMsINC code: MMs00029419

• Type: Neutral
• Formula: C₂₄H₂₈FN₃O₆S₂
• SMILES: s1cccc1C(C(=O)N)CNC(=O)C1N(CCC(SCc2ccc(F)cc2)C1)C(=O)COCC(O)=O
• InChI: InChI=1/C24H28FN3O6S2/c25-16-5-3-15(4-6-16)14-36-17-7-8-28(21(29)12-34-13-22(30)31)19(10-17)24(33)27-11-18(23(26)32)20-2-1-9-35-20/h1-6,9,17-19H,7-8,10-14H2,(H2,26,32)(H,27,33)(H,30,31)/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=109.512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.633 g/mol
• logS: -5.36447
• SlogP: 2.2329
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690666
• Sterimol/B1: 2.49161
• Sterimol/B2: 5.09801
• Sterimol/B3: 6.09047
• Sterimol/B4: 13.3089
• Sterimol/L: 19.835

Surface and Volume Properties

• Accessible surface: 852.459
• Positive charged surface: 490.247
• Negative charged surface: 362.212
• Volume: 472
• Hydrophobic surface: 558.354
• Hydrophilic surface: 294.105

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0