NCID-ZINC05328804

MMsINC code: MMs02451704

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

Potential Energy
Epot(MMFF94)=57.3545 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: 0.0355944
• Sterimol/B1: 3.32032
• Sterimol/B2: 4.0259
• Sterimol/B3: 5.03739
• Sterimol/B4: 7.38158
• Sterimol/L: 21.1928

Surface and Volume Properties

• Accessible surface: 709.345
• Positive charged surface: 414.951
• Negative charged surface: 294.394
• Volume: 365.875
• Hydrophobic surface: 325.762
• Hydrophilic surface: 383.583

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