PUBCHEM-ZINC06206560

MMsINC code: MMs03614312

• Type: Neutral
• Formula: C₁₈H₁₈F₃NO₂S
• SMILES: s1c(ccc1C)C(N1CCCC1C(O)=O)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C18H18F3NO2S/c1-11-7-8-15(25-11)16(22-9-3-6-14(22)17(23)24)12-4-2-5-13(10-12)18(19,20)21/h2,4-5,7-8,10,14,16H,3,6,9H2,1H3,(H,23,24)/t14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=95.614 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.407 g/mol
• logS: -4.74906
• SlogP: 5.12072
• Reactive groups: 0

Topological Properties

• Globularity: 0.211413
• Sterimol/B1: 2.37506
• Sterimol/B2: 3.42095
• Sterimol/B3: 4.92089
• Sterimol/B4: 9.80355
• Sterimol/L: 13.3303

Surface and Volume Properties

• Accessible surface: 568.084
• Positive charged surface: 300.323
• Negative charged surface: 267.762
• Volume: 316
• Hydrophobic surface: 400.187
• Hydrophilic surface: 167.897

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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