PUBCHEM-ZINC05544691

MMsINC code: MMs03303209

• Type: Neutral
• Formula: C₁₁H₁₇N₃O₇S
• SMILES: S(=O)(=O)(CC)c1n(cnc1C(=O)N)C1OC(CO)C(O)C1O
• InChI: InChI=1/C11H17N3O7S/c1-2-22(19,20)11-6(9(12)18)13-4-14(11)10-8(17)7(16)5(3-15)21-10/h4-5,7-8,10,15-17H,2-3H2,1H3,(H2,12,18)/t5-,7+,8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=86.8745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.337 g/mol
• logS: -0.6319
• SlogP: -2.5174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0899854
• Sterimol/B1: 2.12757
• Sterimol/B2: 3.64067
• Sterimol/B3: 3.71454
• Sterimol/B4: 8.30157
• Sterimol/L: 13.5785

Surface and Volume Properties

• Accessible surface: 499.602
• Positive charged surface: 344.751
• Negative charged surface: 154.85
• Volume: 268.625
• Hydrophobic surface: 201.108
• Hydrophilic surface: 298.494

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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