NCID-ZINC01575972

MMsINC code: MMs02234584

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₅S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(O)=O)C
• InChI: InChI=1/C16H22N2O5S/c1-11(14(19)18-13(15(20)21)8-9-24-2)17-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/t11-,13-/m1/s1

Potential Energy
Epot(MMFF94)=42.1896 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: 0.0650479
• Sterimol/B1: 2.24679
• Sterimol/B2: 3.62599
• Sterimol/B3: 5.75328
• Sterimol/B4: 7.27661
• Sterimol/L: 18.9822

Surface and Volume Properties

• Accessible surface: 659.305
• Positive charged surface: 395.209
• Negative charged surface: 264.096
• Volume: 329
• Hydrophobic surface: 423.082
• Hydrophilic surface: 236.223

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