CHEMBRIDGE-ZINC01140322

MMsINC code: MMs00669576

• Type: Neutral
• Formula: C₉H₆F₃NO₅S
• SMILES: S(=O)(CC(O)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1/C9H6F3NO5S/c10-9(11,12)5-1-2-7(6(3-5)13(16)17)19(18)4-8(14)15/h1-3H,4H2,(H,14,15)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=66.6677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.209 g/mol
• logS: -3.51767
• SlogP: 2.1173
• Reactive groups: 0

Topological Properties

• Globularity: 0.0724652
• Sterimol/B1: 2.44352
• Sterimol/B2: 3.29552
• Sterimol/B3: 3.38692
• Sterimol/B4: 6.51643
• Sterimol/L: 13.5022

Surface and Volume Properties

• Accessible surface: 428.644
• Positive charged surface: 148.444
• Negative charged surface: 280.2
• Volume: 202.875
• Hydrophobic surface: 124.25
• Hydrophilic surface: 304.394

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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