PUBCHEM-ZINC04878504

MMsINC code: MMs03181233

• Type: Neutral
• Formula: C₁₀H₁₄N₂O₆S
• SMILES: S(C)C=1NC(=O)N(C2OC(CO)C(O)C2O)C(=O)C=1
• InChI: InChI=1/C10H14N2O6S/c1-19-5-2-6(14)12(10(17)11-5)9-8(16)7(15)4(3-13)18-9/h2,4,7-9,13,15-16H,3H2,1H3,(H,11,17)/t4-,7+,8+,9-/m0/s1

Potential Energy
Epot(MMFF94)=53.3005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.296 g/mol
• logS: -1.21829
• SlogP: -1.8184
• Reactive groups: 0

Topological Properties

• Globularity: 0.0683392
• Sterimol/B1: 3.07887
• Sterimol/B2: 3.72588
• Sterimol/B3: 3.87745
• Sterimol/B4: 4.35195
• Sterimol/L: 14.5782

Surface and Volume Properties

• Accessible surface: 467.55
• Positive charged surface: 297.076
• Negative charged surface: 170.473
• Volume: 234.375
• Hydrophobic surface: 214.62
• Hydrophilic surface: 252.93

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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