ENAMINE-ZINC03887981

MMsINC code: MMs01529103

• Type: Neutral
• Formula: C₁₃H₁₆N₂O₇S
• SMILES: S(=O)(=O)(NC(CCC(=O)N)C(O)=O)c1cc2OCCOc2cc1
• InChI: InChI=1/C13H16N2O7S/c14-12(16)4-2-9(13(17)18)15-23(19,20)8-1-3-10-11(7-8)22-6-5-21-10/h1,3,7,9,15H,2,4-6H2,(H2,14,16)(H,17,18)/t9-/m1/s1

Potential Energy
Epot(MMFF94)=33.1848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.344 g/mol
• logS: -1.83055
• SlogP: -0.5452
• Reactive groups: 0

Topological Properties

• Globularity: 0.246899
• Sterimol/B1: 2.62008
• Sterimol/B2: 4.66086
• Sterimol/B3: 6.31059
• Sterimol/B4: 6.64722
• Sterimol/L: 12.7122

Surface and Volume Properties

• Accessible surface: 527.763
• Positive charged surface: 333.152
• Negative charged surface: 194.61
• Volume: 280.25
• Hydrophobic surface: 243.224
• Hydrophilic surface: 284.539

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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