ANALYTICONDISCOVERY-ZINC04277985

MMsINC code: MMs00035499

• Type: Neutral
• Formula: C₂₉H₂₈FN₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1cc(F)ccc1)c1ccccc1
• InChI: InChI=1/C29H28FN5O5S/c30-21-8-6-7-19(15-21)29(38)34-13-14-35(41(39,40)22-9-2-1-3-10-22)26(18-34)28(37)33-25(27(31)36)16-20-17-32-24-12-5-4-11-23(20)24/h1-12,15,17,25-26,32H,13-14,16,18H2,(H2,31,36)(H,33,37)/t25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=154.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.637 g/mol
• logS: -6.14714
• SlogP: 2.03507
• Reactive groups: 0

Topological Properties

• Globularity: 0.217286
• Sterimol/B1: 3.85257
• Sterimol/B2: 4.18222
• Sterimol/B3: 5.4458
• Sterimol/B4: 8.47941
• Sterimol/L: 15.226

Surface and Volume Properties

• Accessible surface: 748.948
• Positive charged surface: 430.453
• Negative charged surface: 316.187
• Volume: 507.75
• Hydrophobic surface: 558.381
• Hydrophilic surface: 190.567

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0