ANALYTICONDISCOVERY-ZINC04200772

MMsINC code: MMs00029530

• Type: Neutral
• Formula: C₂₅H₂₇FN₄O₆S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(=O)c1cc(F)ccc1)C
• InChI: InChI=1/C25H27FN4O6S/c1-36-25(33)21(13-17-14-27-20-9-4-3-8-19(17)20)28-23(31)22-15-29(10-11-30(22)37(2,34)35)24(32)16-6-5-7-18(26)12-16/h3-9,12,14,21-22,27H,10-11,13,15H2,1-2H3,(H,28,31)/t21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=143.712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.577 g/mol
• logS: -4.45289
• SlogP: 1.29347
• Reactive groups: 0

Topological Properties

• Globularity: 0.259473
• Sterimol/B1: 2.17743
• Sterimol/B2: 2.34195
• Sterimol/B3: 8.19612
• Sterimol/B4: 11.624
• Sterimol/L: 14.9665

Surface and Volume Properties

• Accessible surface: 728.898
• Positive charged surface: 427.694
• Negative charged surface: 296.928
• Volume: 461.75
• Hydrophobic surface: 573.214
• Hydrophilic surface: 155.684

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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