PUBCHEM-ZINC03873057

MMsINC code: MMs03081696

• Type: Neutral
• Formula: C₁₅H₂₄N₂O₇S
• SMILES: S(C(=O)C1(NC(=O)C(C)C1O)C(O)C(C)C)CC(NC(=O)C)C(O)=O
• InChI: InChI=1/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9-,10+,11+,15-/m0/s1

Potential Energy
Epot(MMFF94)=94.0891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.43 g/mol
• logS: -1.87627
• SlogP: -1.282
• Reactive groups: 0

Topological Properties

• Globularity: 0.110132
• Sterimol/B1: 2.1515
• Sterimol/B2: 3.22951
• Sterimol/B3: 4.29736
• Sterimol/B4: 9.37233
• Sterimol/L: 14.3292

Surface and Volume Properties

• Accessible surface: 600.467
• Positive charged surface: 368.306
• Negative charged surface: 232.161
• Volume: 328.75
• Hydrophobic surface: 292.596
• Hydrophilic surface: 307.871

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