PUBCHEM-ZINC04878034

MMsINC code: MMs03181102

• Type: Neutral
• Formula: C₁₀H₁₂N₄O₅S
• SMILES: S=C1NC(=O)Nc2n(cnc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-2-11-4-7(14)12-10(18)13-8(4)20/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,20)/t3-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=66.9977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.295 g/mol
• logS: -1.71818
• SlogP: -1.5993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0819198
• Sterimol/B1: 2.83018
• Sterimol/B2: 3.05059
• Sterimol/B3: 3.74342
• Sterimol/B4: 6.22518
• Sterimol/L: 13.981

Surface and Volume Properties

• Accessible surface: 475.826
• Positive charged surface: 288.896
• Negative charged surface: 186.93
• Volume: 238.125
• Hydrophobic surface: 146.011
• Hydrophilic surface: 329.815

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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