PUBCHEM-ZINC05763296

MMsINC code: MMs03376632

• Type: Neutral
• Formula: C₁₃H₁₆N₂O₆S
• SMILES: S(=O)(\C=C\NC(=O)C)C=1CC2N(C(=O)C2C(O)C)C=1C(O)=O
• InChI: InChI=1/C13H16N2O6S/c1-6(16)10-8-5-9(22(21)4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10-,22+/m0/s1

Potential Energy
Epot(MMFF94)=127.898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.345 g/mol
• logS: -0.83053
• SlogP: -0.7499
• Reactive groups: 0

Topological Properties

• Globularity: 0.0715337
• Sterimol/B1: 2.688
• Sterimol/B2: 3.26604
• Sterimol/B3: 5.07616
• Sterimol/B4: 6.55234
• Sterimol/L: 16.4616

Surface and Volume Properties

• Accessible surface: 540.829
• Positive charged surface: 288.134
• Negative charged surface: 216.127
• Volume: 276.375
• Hydrophobic surface: 248.333
• Hydrophilic surface: 292.496

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1