PUBCHEM-ZINC03745811

MMsINC code: MMs03068071

• Type: Neutral
• Formula: C₁₈H₁₈F₃NO₂S
• SMILES: s1cc(cc1C(N1CCCC1C(O)=O)c1cc(ccc1)C(F)(F)F)C
• InChI: InChI=1/C18H18F3NO2S/c1-11-8-15(25-10-11)16(22-7-3-6-14(22)17(23)24)12-4-2-5-13(9-12)18(19,20)21/h2,4-5,8-10,14,16H,3,6-7H2,1H3,(H,23,24)/t14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=104.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.407 g/mol
• logS: -4.59614
• SlogP: 5.12072
• Reactive groups: 0

Topological Properties

• Globularity: 0.203388
• Sterimol/B1: 2.80152
• Sterimol/B2: 3.03111
• Sterimol/B3: 5.33971
• Sterimol/B4: 8.22167
• Sterimol/L: 12.9318

Surface and Volume Properties

• Accessible surface: 566.438
• Positive charged surface: 301.861
• Negative charged surface: 264.577
• Volume: 316.375
• Hydrophobic surface: 401.768
• Hydrophilic surface: 164.67

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