PUBCHEM-ZINC03873055

MMsINC code: MMs03081692

• 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)=106.836 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: 0.191913
• Sterimol/B1: 2.67995
• Sterimol/B2: 2.80607
• Sterimol/B3: 5.90279
• Sterimol/B4: 8.10707
• Sterimol/L: 14.2028

Surface and Volume Properties

• Accessible surface: 596.15
• Positive charged surface: 369.373
• Negative charged surface: 226.778
• Volume: 326
• Hydrophobic surface: 272.759
• Hydrophilic surface: 323.391

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