PUBCHEM-ZINC03870988

MMsINC code: MMs03080097

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₉S
• SMILES: S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=71.7417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.418 g/mol
• logS: -2.06816
• SlogP: -0.0279
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796243
• Sterimol/B1: 2.55899
• Sterimol/B2: 4.15849
• Sterimol/B3: 5.79923
• Sterimol/B4: 6.02833
• Sterimol/L: 17.2365

Surface and Volume Properties

• Accessible surface: 645.434
• Positive charged surface: 385.03
• Negative charged surface: 260.405
• Volume: 349.375
• Hydrophobic surface: 311.178
• Hydrophilic surface: 334.256

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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