FDA-ZINC03813061

MMsINC code: MMs01725941

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₅S
• SMILES: S(=O)(=O)(N)c1cc(cc(NCCCC)c1Oc1ccccc1)C(O)=O
• InChI: InChI=1/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

Potential Energy
Epot(MMFF94)=46.6261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.422 g/mol
• logS: -4.20426
• SlogP: 3.0365
• Reactive groups: 0

Topological Properties

• Globularity: 0.152686
• Sterimol/B1: 3.85748
• Sterimol/B2: 5.12431
• Sterimol/B3: 5.51345
• Sterimol/B4: 8.18334
• Sterimol/L: 15.0954

Surface and Volume Properties

• Accessible surface: 606
• Positive charged surface: 375.938
• Negative charged surface: 230.061
• Volume: 325.75
• Hydrophobic surface: 366.517
• Hydrophilic surface: 239.483

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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