ANALYTICONDISCOVERY-ZINC03841486

MMsINC code: MMs00028335

• Type: Ionized
• Formula: C₂₇H₂₈FN₄O₃S+
• SMILES: S(=O)(=O)(NC1=CC=C2N(CC3CC2C[NH+](C3)Cc2c3c(n(c2)C)cccc3)C1=O)c1cc(F)ccc1
• InChI: InChI=1/C27H27FN4O3S/c1-30-15-20(23-7-2-3-8-26(23)30)17-31-13-18-11-19(16-31)25-10-9-24(27(33)32(25)14-18)29-36(34,35)22-6-4-5-21(28)12-22/h2-10,12,15,18-19,29H,11,13-14,16-17H2,1H3/p+1/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=63.6069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.61 g/mol
• logS: -5.03357
• SlogP: 2.5661
• Reactive groups: 0

Topological Properties

• Globularity: 0.176357
• Sterimol/B1: 2.23425
• Sterimol/B2: 4.13764
• Sterimol/B3: 6.90251
• Sterimol/B4: 7.746
• Sterimol/L: 16.6896

Surface and Volume Properties

• Accessible surface: 722.704
• Positive charged surface: 453.194
• Negative charged surface: 266.454
• Volume: 464
• Hydrophobic surface: 593.434
• Hydrophilic surface: 129.27

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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