NCID-ZINC01611160

MMsINC code: MMs02261857

• Type: Neutral
• Formula: C₈H₁₄N₂O₈S
• SMILES: S(O)(=O)(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O
• InChI: InChI=1/C8H14N2O8S/c9-4(7(12)13)1-2-6(11)10-5(8(14)15)3-19(16,17)18/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18)/t4-,5-/m1/s1

Potential Energy
Epot(MMFF94)=18.221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.272 g/mol
• logS: 0.44961
• SlogP: -2.93
• Reactive groups: 0

Topological Properties

• Globularity: 0.0857582
• Sterimol/B1: 2.98856
• Sterimol/B2: 3.93534
• Sterimol/B3: 4.75371
• Sterimol/B4: 4.98755
• Sterimol/L: 13.9473

Surface and Volume Properties

• Accessible surface: 486.587
• Positive charged surface: 271.279
• Negative charged surface: 215.308
• Volume: 224.25
• Hydrophobic surface: 110.395
• Hydrophilic surface: 376.192

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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: 1