PUBCHEM-ZINC03745473

MMsINC code: MMs03068020

• Type: Neutral
• Formula: C₂₁H₂₀FNO₃S
• SMILES: s1c2c(cc1C(N1CCCC1C(O)=O)c1cc(F)ccc1OC)cccc2
• InChI: InChI=1/C21H20FNO3S/c1-26-17-9-8-14(22)12-15(17)20(23-10-4-6-16(23)21(24)25)19-11-13-5-2-3-7-18(13)27-19/h2-3,5,7-9,11-12,16,20H,4,6,10H2,1H3,(H,24,25)/t16-,20-/m1/s1

Potential Energy
Epot(MMFF94)=109.944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.459 g/mol
• logS: -5.57116
• SlogP: 4.7829
• Reactive groups: 0

Topological Properties

• Globularity: 0.23183
• Sterimol/B1: 2.37341
• Sterimol/B2: 2.56217
• Sterimol/B3: 7.52833
• Sterimol/B4: 9.28821
• Sterimol/L: 14.8938

Surface and Volume Properties

• Accessible surface: 606.879
• Positive charged surface: 387.054
• Negative charged surface: 215.021
• Volume: 349.75
• Hydrophobic surface: 542.951
• Hydrophilic surface: 63.928

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1