NCID-ZINC05329748

MMsINC code: MMs02451942

• 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)=56.8607 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: 0.0369845
• Sterimol/B1: 2.59457
• Sterimol/B2: 4.21621
• Sterimol/B3: 4.22623
• Sterimol/B4: 9.54714
• Sterimol/L: 18.8136

Surface and Volume Properties

• Accessible surface: 722.791
• Positive charged surface: 423.343
• Negative charged surface: 299.449
• Volume: 370.5
• Hydrophobic surface: 333.297
• Hydrophilic surface: 389.494

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