PUBCHEM-ZINC05160248

MMsINC code: MMs03215954

• Type: Neutral
• Formula: C₁₄H₂₀N₂O₆S
• SMILES: S(=O)(CCNC(=O)C)C=1CC2N(C(=O)C2C(O)(C)C)C=1C(O)=O
• InChI: InChI=1/C14H20N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h8,10,21H,4-6H2,1-3H3,(H,15,17)(H,19,20)/t8-,10-,23+/m1/s1

Potential Energy
Epot(MMFF94)=118.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.388 g/mol
• logS: -1.11842
• SlogP: -0.831
• Reactive groups: 0

Topological Properties

• Globularity: 0.092588
• Sterimol/B1: 2.37898
• Sterimol/B2: 3.19871
• Sterimol/B3: 4.92328
• Sterimol/B4: 7.83388
• Sterimol/L: 16.0206

Surface and Volume Properties

• Accessible surface: 567.784
• Positive charged surface: 339.956
• Negative charged surface: 209.137
• Volume: 298.5
• Hydrophobic surface: 284.64
• Hydrophilic surface: 283.144

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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