PUBCHEM-ZINC04878515

MMsINC code: MMs03181239

• 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)=79.4509 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: 0.0874662
• Sterimol/B1: 2.80528
• Sterimol/B2: 3.62919
• Sterimol/B3: 4.04215
• Sterimol/B4: 6.25359
• Sterimol/L: 12.9303

Surface and Volume Properties

• Accessible surface: 454.753
• Positive charged surface: 290.364
• Negative charged surface: 164.389
• Volume: 234.25
• Hydrophobic surface: 209.135
• Hydrophilic surface: 245.618

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