NCID-ZINC05706914

MMsINC code: MMs02487734

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₆S
• SMILES: s1cc(nc1NC1OC(CO)C(O)C(O)C1O)C(=O)N
• InChI: InChI=1/C10H15N3O6S/c11-8(18)3-2-20-10(12-3)13-9-7(17)6(16)5(15)4(1-14)19-9/h2,4-7,9,14-17H,1H2,(H2,11,18)(H,12,13)/t4-,5+,6+,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=74.3199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.311 g/mol
• logS: -0.4198
• SlogP: -2.5462
• Reactive groups: 0

Topological Properties

• Globularity: 0.151971
• Sterimol/B1: 2.64779
• Sterimol/B2: 4.63286
• Sterimol/B3: 5.33112
• Sterimol/B4: 5.4708
• Sterimol/L: 13.9754

Surface and Volume Properties

• Accessible surface: 497.199
• Positive charged surface: 329.131
• Negative charged surface: 168.068
• Volume: 245.625
• Hydrophobic surface: 187.222
• Hydrophilic surface: 309.977

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: 1
• Oprea's lead like rule: 0