NCID-ZINC05329744

MMsINC code: MMs02451940

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₇S₂
• SMILES: S(SCC(NC(OCc1ccccc1)=O)C(O)=O)CC(NC(=O)CN)C(O)=O
• InChI: InChI=1/C16H21N3O7S2/c17-6-13(20)18-11(14(21)22)8-27-28-9-12(15(23)24)19-16(25)26-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=61.2456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.49 g/mol
• logS: -3.55912
• SlogP: 0.5419
• Reactive groups: 1

Topological Properties

• Globularity: 0.127347
• Sterimol/B1: 2.49435
• Sterimol/B2: 3.49909
• Sterimol/B3: 5.01377
• Sterimol/B4: 11.5492
• Sterimol/L: 15.3502

Surface and Volume Properties

• Accessible surface: 709.765
• Positive charged surface: 421.487
• Negative charged surface: 288.278
• Volume: 365.5
• Hydrophobic surface: 342.644
• Hydrophilic surface: 367.121

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0