PUBCHEM-ZINC06031736

MMsINC code: MMs03504347

• Type: Neutral
• Formula: C₁₆H₂₆N₂O₇S
• SMILES: S(C(=O)C1(NC(=O)C(C)C1O)C(O)CC(C)C)CC(NC(=O)C)C(O)=O
• InChI: InChI=1/C16H26N2O7S/c1-7(2)5-11(20)16(12(21)8(3)13(22)18-16)15(25)26-6-10(14(23)24)17-9(4)19/h7-8,10-12,20-21H,5-6H2,1-4H3,(H,17,19)(H,18,22)(H,23,24)/t8-,10+,11+,12+,16-/m1/s1

Potential Energy
Epot(MMFF94)=92.6992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.457 g/mol
• logS: -2.70494
• SlogP: -0.8919
• Reactive groups: 0

Topological Properties

• Globularity: 0.137673
• Sterimol/B1: 3.72124
• Sterimol/B2: 4.01754
• Sterimol/B3: 4.48259
• Sterimol/B4: 8.65912
• Sterimol/L: 15.0409

Surface and Volume Properties

• Accessible surface: 619.688
• Positive charged surface: 380.426
• Negative charged surface: 239.262
• Volume: 346.75
• Hydrophobic surface: 297.823
• Hydrophilic surface: 321.865

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1