PUBCHEM-ZINC04794553

MMsINC code: MMs03172085

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₅S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C16H22N2O5S/c1-11(15(20)21)17-14(19)13(8-9-24-2)18-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)/t11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=45.2912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.427 g/mol
• logS: -3.2971
• SlogP: 1.8902
• Reactive groups: 0

Topological Properties

• Globularity: 0.0582128
• Sterimol/B1: 2.13856
• Sterimol/B2: 3.53643
• Sterimol/B3: 5.01221
• Sterimol/B4: 8.94318
• Sterimol/L: 18.4187

Surface and Volume Properties

• Accessible surface: 645.622
• Positive charged surface: 382.614
• Negative charged surface: 263.008
• Volume: 330
• Hydrophobic surface: 408.885
• Hydrophilic surface: 236.737

Pharmacophoric Properties

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