ANALYTICONDISCOVERY-ZINC03841096

MMsINC code: MMs00027917

• Type: Neutral
• Formula: C₂₇H₃₂FN₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)N(CC#C)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H32FN3O4S/c1-5-12-31(4)22(34)13-18-23-19(14-20-26(18,2)11-10-21(33)27(20,3)15-32)36-25(29-23)30-24(35)16-6-8-17(28)9-7-16/h1,6-9,18,20-21,32-33H,10-15H2,2-4H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=206.764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.634 g/mol
• logS: -5.48095
• SlogP: 3.43168
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535095
• Sterimol/B1: 2.47221
• Sterimol/B2: 4.85161
• Sterimol/B3: 5.86709
• Sterimol/B4: 6.71365
• Sterimol/L: 19.7612

Surface and Volume Properties

• Accessible surface: 734.07
• Positive charged surface: 457.052
• Negative charged surface: 277.018
• Volume: 468.75
• Hydrophobic surface: 541.662
• Hydrophilic surface: 192.408

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