PUBCHEM-ZINC03873056

MMsINC code: MMs03081694

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=110.15 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: 0.0997717
• Sterimol/B1: 2.32604
• Sterimol/B2: 3.59615
• Sterimol/B3: 4.444
• Sterimol/B4: 8.6335
• Sterimol/L: 15.5017

Surface and Volume Properties

• Accessible surface: 599.256
• Positive charged surface: 368.643
• Negative charged surface: 230.613
• Volume: 330.75
• Hydrophobic surface: 279.207
• Hydrophilic surface: 320.049

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