PUBCHEM-ZINC05160006

MMsINC code: MMs03215759

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₆S
• SMILES: S(=O)(\C=C\NC(=O)C)C=1CC2N(C(=O)C2C(O)(C)C)C=1C(O)=O
• InChI: InChI=1/C14H18N2O6S/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/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+,23-/m1/s1

Potential Energy
Epot(MMFF94)=176.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.372 g/mol
• logS: -1.15774
• SlogP: -0.3598
• Reactive groups: 0

Topological Properties

• Globularity: 0.0841442
• Sterimol/B1: 3.37414
• Sterimol/B2: 3.79536
• Sterimol/B3: 4.18444
• Sterimol/B4: 6.50732
• Sterimol/L: 16.3674

Surface and Volume Properties

• Accessible surface: 540.969
• Positive charged surface: 290.785
• Negative charged surface: 212.29
• Volume: 289.375
• Hydrophobic surface: 259.666
• Hydrophilic surface: 281.303

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