PUBCHEM-ZINC06536315

MMsINC code: MMs03787206

• Type: Neutral
• Formula: C₁₇H₁₄N₂O₆S
• SMILES: SC(=O)C(NC(=O)c1cc(cnc1)-c1ccc(cc1)C(O)=O)CC(O)=O
• InChI: InChI=1/C17H14N2O6S/c20-14(21)6-13(17(25)26)19-15(22)12-5-11(7-18-8-12)9-1-3-10(4-2-9)16(23)24/h1-5,7-8,13H,6H2,(H,19,22)(H,20,21)(H,23,24)(H,25,26)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=85.3063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.373 g/mol
• logS: -3.92218
• SlogP: 1.4763
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524541
• Sterimol/B1: 3.06016
• Sterimol/B2: 3.29816
• Sterimol/B3: 4.59401
• Sterimol/B4: 6.3755
• Sterimol/L: 17.7444

Surface and Volume Properties

• Accessible surface: 597.261
• Positive charged surface: 305.913
• Negative charged surface: 280.278
• Volume: 317.125
• Hydrophobic surface: 288.022
• Hydrophilic surface: 309.239

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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