ENAMINE-ZINC03249245

MMsINC code: MMs01329644

• Type: Neutral
• Formula: C₁₆H₁₆N₂O₅S
• SMILES: S(=O)(=O)(N(CCCC(O)=O)C)c1c2c3c(ccc2)C(=O)Nc3cc1
• InChI: InChI=1/C16H16N2O5S/c1-18(9-3-6-14(19)20)24(22,23)13-8-7-12-15-10(13)4-2-5-11(15)16(21)17-12/h2,4-5,7-8H,3,6,9H2,1H3,(H,17,21)(H,19,20)

Potential Energy
Epot(MMFF94)=60.2552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.379 g/mol
• logS: -3.58034
• SlogP: 1.8908
• Reactive groups: 0

Topological Properties

• Globularity: 0.0630496
• Sterimol/B1: 2.71986
• Sterimol/B2: 3.40762
• Sterimol/B3: 4.26078
• Sterimol/B4: 7.28067
• Sterimol/L: 17.3102

Surface and Volume Properties

• Accessible surface: 536.747
• Positive charged surface: 312.543
• Negative charged surface: 215.311
• Volume: 295.5
• Hydrophobic surface: 306.123
• Hydrophilic surface: 230.624

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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