ANALYTICONDISCOVERY-ZINC08296476

MMsINC code: MMs00039422

• Type: Neutral
• Formula: C₂₁H₂₀FN₃O₃S
• SMILES: S(CC(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1F)C
• InChI: InChI=1/C21H20FN3O3S/c1-29-11-18(26)23-17-8-9-25-19(17)20(27)24-16-7-6-12(10-14(16)21(25)28)13-4-2-3-5-15(13)22/h2-7,10,17,19H,8-9,11H2,1H3,(H,23,26)(H,24,27)/t17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=121.807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.473 g/mol
• logS: -6.01237
• SlogP: 2.5071
• Reactive groups: 0

Topological Properties

• Globularity: 0.0903078
• Sterimol/B1: 2.17181
• Sterimol/B2: 4.37427
• Sterimol/B3: 4.39183
• Sterimol/B4: 7.90682
• Sterimol/L: 19.7064

Surface and Volume Properties

• Accessible surface: 661.931
• Positive charged surface: 377.199
• Negative charged surface: 280.193
• Volume: 368
• Hydrophobic surface: 496.017
• Hydrophilic surface: 165.914

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1