OTAVA-ZINC04164661

MMsINC code: MMs02583087

• Type: Neutral
• Formula: C₁₇H₁₅F₃N₂O₅S
• SMILES: s1cccc1C(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c1cc(OC)c(O)cc1
• InChI: InChI=1/C17H15F3N2O5S/c1-27-10-7-8(4-5-9(10)23)13-12(14(24)11-3-2-6-28-11)16(26,17(18,19)20)22-15(25)21-13/h2-7,12-13,23,26H,1H3,(H2,21,22,25)/t12-,13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=72.3497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.376 g/mol
• logS: -3.80831
• SlogP: 3.0816
• Reactive groups: 0

Topological Properties

• Globularity: 0.333986
• Sterimol/B1: 2.09384
• Sterimol/B2: 3.3328
• Sterimol/B3: 6.65888
• Sterimol/B4: 7.7402
• Sterimol/L: 12.7894

Surface and Volume Properties

• Accessible surface: 561.563
• Positive charged surface: 310.079
• Negative charged surface: 251.484
• Volume: 325.5
• Hydrophobic surface: 307.994
• Hydrophilic surface: 253.569

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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