ASINEX-ZINC04903020

MMsINC code: MMs00399713

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=87.9404 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: 0.0748261
• Sterimol/B1: 2.40007
• Sterimol/B2: 5.46826
• Sterimol/B3: 5.64698
• Sterimol/B4: 5.82569
• Sterimol/L: 17.8941

Surface and Volume Properties

• Accessible surface: 639.242
• Positive charged surface: 325.836
• Negative charged surface: 313.406
• Volume: 380.75
• Hydrophobic surface: 475.715
• Hydrophilic surface: 163.527

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