ANALYTICONDISCOVERY-ZINC03841092

MMsINC code: MMs00027913

• Type: Neutral
• Formula: C₂₆H₃₂FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)NC1CC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H32FN3O4S/c1-25-10-9-20(32)26(2,13-31)19(25)12-18-22(17(25)11-21(33)28-16-7-8-16)29-24(35-18)30-23(34)14-3-5-15(27)6-4-14/h3-6,16-17,19-20,31-32H,7-13H2,1-2H3,(H,28,33)(H,29,30,34)/t17-,19+,20-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=209.309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.623 g/mol
• logS: -5.22067
• SlogP: 3.61867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488175
• Sterimol/B1: 2.29665
• Sterimol/B2: 5.04837
• Sterimol/B3: 6.19679
• Sterimol/B4: 7.56769
• Sterimol/L: 19.6693

Surface and Volume Properties

• Accessible surface: 746.866
• Positive charged surface: 474.252
• Negative charged surface: 272.614
• Volume: 452.75
• Hydrophobic surface: 515.694
• Hydrophilic surface: 231.172

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