CHEMBRIDGE-ZINC02275201

MMsINC code: MMs00705848

• Type: Ionized
• Formula: C₂₁H₂₀FN₂O₄S-
• SMILES: S(CCC(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc(F)cc1)C(=O)[O-])C
• InChI: InChI=1/C21H21FN2O4S/c1-29-12-11-17(21(27)28)23-20(26)18(13-14-7-9-16(22)10-8-14)24-19(25)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/b18-13-/t17-/m1/s1

Potential Energy
Epot(MMFF94)=87.0823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.465 g/mol
• logS: -5.78777
• SlogP: 1.5844
• Reactive groups: 0

Topological Properties

• Globularity: 0.206665
• Sterimol/B1: 2.05659
• Sterimol/B2: 5.86096
• Sterimol/B3: 6.91575
• Sterimol/B4: 8.61023
• Sterimol/L: 16.2292

Surface and Volume Properties

• Accessible surface: 703.889
• Positive charged surface: 349.708
• Negative charged surface: 354.181
• Volume: 381.75
• Hydrophobic surface: 527.851
• Hydrophilic surface: 176.038

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1