PUBCHEM-ZINC04762562

MMsINC code: MMs03167765

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₆S
• SMILES: S(CCC(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)C(O)=O)C
• InChI: InChI=1/C17H23N3O6S/c1-27-8-7-13(16(23)24)20-15(22)10-18-14(21)9-19-17(25)26-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,21)(H,19,25)(H,20,22)(H,23,24)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=51.3167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.452 g/mol
• logS: -3.14246
• SlogP: 0.6179
• Reactive groups: 0

Topological Properties

• Globularity: 0.0245046
• Sterimol/B1: 2.19291
• Sterimol/B2: 3.52886
• Sterimol/B3: 3.71776
• Sterimol/B4: 9.2602
• Sterimol/L: 22.2524

Surface and Volume Properties

• Accessible surface: 724.245
• Positive charged surface: 445.673
• Negative charged surface: 278.572
• Volume: 359.875
• Hydrophobic surface: 434.274
• Hydrophilic surface: 289.971

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0