OTAVA-ZINC01800976

MMsINC code: MMs02564275

• Type: Neutral
• Formula: C₁₉H₁₃F₇N₂O₂S₂
• SMILES: S1c2c(NC(=O)C1CC(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1)cccc2
• InChI: InChI=1/C19H13F7N2O2S2/c20-17(21,18(22,23)24)19(25,26)32-11-7-5-10(6-8-11)27-15(29)9-14-16(30)28-12-3-1-2-4-13(12)31-14/h1-8,14H,9H2,(H,27,29)(H,28,30)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=104.921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.443 g/mol
• logS: -8.20259
• SlogP: 7.2704
• Reactive groups: 0

Topological Properties

• Globularity: 0.0602791
• Sterimol/B1: 3.00974
• Sterimol/B2: 3.21772
• Sterimol/B3: 4.55809
• Sterimol/B4: 6.83978
• Sterimol/L: 20.0438

Surface and Volume Properties

• Accessible surface: 665.103
• Positive charged surface: 249.225
• Negative charged surface: 415.878
• Volume: 366.5
• Hydrophobic surface: 322
• Hydrophilic surface: 343.103

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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