PUBCHEM-ZINC06045761

MMsINC code: MMs03512290

• Type: Neutral
• Formula: C₁₉H₁₈N₂O₂S
• SMILES: s1cccc1C(N1CCCC1C(O)=O)c1c2c(ncc1)cccc2
• InChI: InChI=1/C19H18N2O2S/c22-19(23)16-7-3-11-21(16)18(17-8-4-12-24-17)14-9-10-20-15-6-2-1-5-13(14)15/h1-2,4-6,8-10,12,16,18H,3,7,11H2,(H,22,23)/t16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=108.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.431 g/mol
• logS: -3.96766
• SlogP: 4.0302
• Reactive groups: 0

Topological Properties

• Globularity: 0.279264
• Sterimol/B1: 2.54001
• Sterimol/B2: 6.08369
• Sterimol/B3: 6.14641
• Sterimol/B4: 7.1276
• Sterimol/L: 13.015

Surface and Volume Properties

• Accessible surface: 530.752
• Positive charged surface: 335.038
• Negative charged surface: 193.963
• Volume: 315.375
• Hydrophobic surface: 449.139
• Hydrophilic surface: 81.613

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