PUBCHEM-ZINC06521310

MMsINC code: MMs03779706

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₆S
• SMILES: S=C(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)Oc1ccccc1
• InChI: InChI=1/C17H18N2O6S/c1-10-8-19(16(22)18-15(10)21)14-7-12(13(9-20)24-14)25-17(26)23-11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,22)/t12-,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=78.0221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.405 g/mol
• logS: -3.96605
• SlogP: 1.2984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0748981
• Sterimol/B1: 2.83268
• Sterimol/B2: 3.03043
• Sterimol/B3: 4.84064
• Sterimol/B4: 8.86342
• Sterimol/L: 17.41

Surface and Volume Properties

• Accessible surface: 616.587
• Positive charged surface: 366.455
• Negative charged surface: 250.132
• Volume: 328
• Hydrophobic surface: 394.844
• Hydrophilic surface: 221.743

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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