ANALYTICONDISCOVERY-ZINC04222403

MMsINC code: MMs00030840

• Type: Neutral
• Formula: C₂₇H₃₆F₂N₄O₄S
• SMILES: s1c2c(nc1NC(=O)c1c(F)cccc1F)C(CC(=O)NCCN(C)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H36F2N4O4S/c1-26-9-8-20(35)27(2,14-34)19(26)13-18-23(15(26)12-21(36)30-10-11-33(3)4)31-25(38-18)32-24(37)22-16(28)6-5-7-17(22)29/h5-7,15,19-20,34-35H,8-14H2,1-4H3,(H,30,36)(H,31,32,37)/t15-,19+,20-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=211.17 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.671 g/mol
• logS: -4.86116
• SlogP: 3.15697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0600833
• Sterimol/B1: 2.47403
• Sterimol/B2: 5.20074
• Sterimol/B3: 7.41187
• Sterimol/B4: 7.49789
• Sterimol/L: 18.2319

Surface and Volume Properties

• Accessible surface: 816.837
• Positive charged surface: 561.933
• Negative charged surface: 254.904
• Volume: 494.5
• Hydrophobic surface: 624.38
• Hydrophilic surface: 192.457

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1