ANALYTICONDISCOVERY-ZINC04221556

MMsINC code: MMs00029947

• Type: Neutral
• Formula: C₂₄H₂₉FN₄O₈S
• SMILES: S(CC(=O)NC1CCN(C(=O)CCC(=O)N2CCC(NC(=O)c3cc(F)ccc3)C2C(O)=O)C1C(O)=O)C
• InChI: InChI=1/C24H29FN4O8S/c1-38-12-17(30)26-15-7-9-28(20(15)23(34)35)18(31)5-6-19(32)29-10-8-16(21(29)24(36)37)27-22(33)13-3-2-4-14(25)11-13/h2-4,11,15-16,20-21H,5-10,12H2,1H3,(H,26,30)(H,27,33)(H,34,35)(H,36,37)/t15-,16-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=99.4488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.58 g/mol
• logS: -3.58034
• SlogP: -0.0769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0351119
• Sterimol/B1: 2.70051
• Sterimol/B2: 3.66269
• Sterimol/B3: 6.13626
• Sterimol/B4: 6.94134
• Sterimol/L: 27.8149

Surface and Volume Properties

• Accessible surface: 873.916
• Positive charged surface: 529.371
• Negative charged surface: 344.545
• Volume: 479.75
• Hydrophobic surface: 551.513
• Hydrophilic surface: 322.403

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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