ANALYTICONDISCOVERY-ZINC04222489

MMsINC code: MMs00030938

• Type: Neutral
• Formula: C₂₈H₃₂FN₃O₄S₂
• SMILES: s1cccc1CNC(=O)CC1c2nc(sc2CC2C(CO)(C)C(O)CCC12C)NC(=O)c1cc(F)ccc1
• InChI: InChI=1/C28H32FN3O4S2/c1-27-9-8-22(34)28(2,15-33)21(27)13-20-24(19(27)12-23(35)30-14-18-7-4-10-37-18)31-26(38-20)32-25(36)16-5-3-6-17(29)11-16/h3-7,10-11,19,21-22,33-34H,8-9,12-15H2,1-2H3,(H,30,35)(H,31,32,36)/t19-,21+,22-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=202.93 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.711 g/mol
• logS: -6.24286
• SlogP: 4.98437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543785
• Sterimol/B1: 2.52769
• Sterimol/B2: 4.79742
• Sterimol/B3: 7.70762
• Sterimol/B4: 9.10073
• Sterimol/L: 18.9248

Surface and Volume Properties

• Accessible surface: 809.684
• Positive charged surface: 467.985
• Negative charged surface: 341.699
• Volume: 495.75
• Hydrophobic surface: 612.247
• Hydrophilic surface: 197.437

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