CHEMDIV-ZINC06745159

MMsINC code: MMs01008849

• Type: Ionized
• Formula: C₁₇H₁₃F₂N₂O₆S-
• SMILES: S1C2N(C(=O)C2NC(=O)c2c(F)cccc2F)C(C(=O)[O-])=C(C1)COC(=O)C
• InChI: InChI=1/C17H14F2N2O6S/c1-7(22)27-5-8-6-28-16-12(15(24)21(16)13(8)17(25)26)20-14(23)11-9(18)3-2-4-10(11)19/h2-4,12,16H,5-6H2,1H3,(H,20,23)(H,25,26)/p-1/t12-,16-/m1/s1

Potential Energy
Epot(MMFF94)=59.3933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.361 g/mol
• logS: -4.61062
• SlogP: -0.4546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640055
• Sterimol/B1: 2.11005
• Sterimol/B2: 4.08117
• Sterimol/B3: 4.44491
• Sterimol/B4: 7.80659
• Sterimol/L: 17.5415

Surface and Volume Properties

• Accessible surface: 612.475
• Positive charged surface: 262.983
• Negative charged surface: 315.737
• Volume: 324.75
• Hydrophobic surface: 367.615
• Hydrophilic surface: 244.86

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