ANALYTICONDISCOVERY-ZINC04222487

MMsINC code: MMs00030935

• Type: Neutral
• Formula: C₂₇H₃₅FN₄O₅S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)NCCNC(=O)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H35FN4O5S/c1-15(34)29-9-10-30-22(36)12-18-23-19(13-20-26(18,2)8-7-21(35)27(20,3)14-33)38-25(31-23)32-24(37)16-5-4-6-17(28)11-16/h4-6,11,18,20-21,33,35H,7-10,12-14H2,1-3H3,(H,29,34)(H,30,36)(H,31,32,37)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=200.062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.664 g/mol
• logS: -4.84822
• SlogP: 2.59237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0427859
• Sterimol/B1: 2.2521
• Sterimol/B2: 3.39073
• Sterimol/B3: 3.94088
• Sterimol/B4: 13.6861
• Sterimol/L: 18.3403

Surface and Volume Properties

• Accessible surface: 820.218
• Positive charged surface: 533.805
• Negative charged surface: 286.413
• Volume: 489.25
• Hydrophobic surface: 568.807
• Hydrophilic surface: 251.411

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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