ANALYTICONDISCOVERY-ZINC04222478

MMsINC code: MMs00030925

• Type: Neutral
• Formula: C₂₇H₃₄FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)N(CC=C)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H34FN3O4S/c1-5-11-31(4)22(34)13-18-23-19(14-20-26(18,2)10-9-21(33)27(20,3)15-32)36-25(29-23)30-24(35)16-7-6-8-17(28)12-16/h5-8,12,18,20-21,32-33H,1,9-11,13-15H2,2-4H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=207.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.65 g/mol
• logS: -5.05853
• SlogP: 3.98447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524311
• Sterimol/B1: 2.49514
• Sterimol/B2: 4.82396
• Sterimol/B3: 6.35623
• Sterimol/B4: 6.57553
• Sterimol/L: 19.3758

Surface and Volume Properties

• Accessible surface: 750.034
• Positive charged surface: 477.4
• Negative charged surface: 272.633
• Volume: 473.5
• Hydrophobic surface: 524.074
• Hydrophilic surface: 225.96

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1