CHEMDIV-ZINC06318087

MMsINC code: MMs00998414

• Type: Ionized
• Formula: C₁₇H₁₄FN₂O₆S-
• SMILES: S1C2N(C(=O)C2NC(=O)c2ccccc2F)C(C(=O)[O-])=C(C1)COC(=O)C
• InChI: InChI=1/C17H15FN2O6S/c1-8(21)26-6-9-7-27-16-12(15(23)20(16)13(9)17(24)25)19-14(22)10-4-2-3-5-11(10)18/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/p-1/t12-,16-/m1/s1

Potential Energy
Epot(MMFF94)=65.4946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.371 g/mol
• logS: -4.31564
• SlogP: -0.5937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807337
• Sterimol/B1: 2.43244
• Sterimol/B2: 3.01518
• Sterimol/B3: 5.7204
• Sterimol/B4: 5.93796
• Sterimol/L: 18.5154

Surface and Volume Properties

• Accessible surface: 612.473
• Positive charged surface: 257.184
• Negative charged surface: 321.988
• Volume: 325.125
• Hydrophobic surface: 367.685
• Hydrophilic surface: 244.788

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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