NCID-ZINC05082430

MMsINC code: MMs02438057

• Type: Neutral
• Formula: C₂₉H₃₀FN₃O₆S
• SMILES: S(C(c1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C29H30FN3O6S/c30-22-13-11-21(12-14-22)29(19-7-3-1-4-8-19,20-9-5-2-6-10-20)40-18-24(27(37)32-17-26(35)36)33-25(34)16-15-23(31)28(38)39/h1-14,23-24H,15-18,31H2,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=180.027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.638 g/mol
• logS: -6.29297
• SlogP: 3.04
• Reactive groups: 0

Topological Properties

• Globularity: 0.172115
• Sterimol/B1: 2.54989
• Sterimol/B2: 7.11778
• Sterimol/B3: 8.48539
• Sterimol/B4: 9.84209
• Sterimol/L: 18.8819

Surface and Volume Properties

• Accessible surface: 857.337
• Positive charged surface: 507.062
• Negative charged surface: 350.275
• Volume: 512.125
• Hydrophobic surface: 542.933
• Hydrophilic surface: 314.404

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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