CHEMBLOCK-ZINC06667974

MMsINC code: MMs00582124

• Type: Neutral
• Formula: C₁₈H₁₇FN₂O₆S
• SMILES: S(=O)(=O)(NC(Cc1ccc(F)cc1)C(O)=O)c1cc2NC(=O)COc2cc1C
• InChI: InChI=1/C18H17FN2O6S/c1-10-6-15-13(20-17(22)9-27-15)8-16(10)28(25,26)21-14(18(23)24)7-11-2-4-12(19)5-3-11/h2-6,8,14,21H,7,9H2,1H3,(H,20,22)(H,23,24)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=75.8608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.406 g/mol
• logS: -3.90483
• SlogP: 1.43919
• Reactive groups: 0

Topological Properties

• Globularity: 0.133145
• Sterimol/B1: 2.24667
• Sterimol/B2: 3.58123
• Sterimol/B3: 5.92332
• Sterimol/B4: 7.8049
• Sterimol/L: 16.4434

Surface and Volume Properties

• Accessible surface: 583.363
• Positive charged surface: 323.666
• Negative charged surface: 259.697
• Volume: 334.125
• Hydrophobic surface: 380.425
• Hydrophilic surface: 202.938

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1