PUBCHEM-ZINC04824944

MMsINC code: MMs03175903

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₅S
• SMILES: S(C)c1n(c2ncnc(N)c2c1C(=O)N)C1OC(CO)C(O)C1O
• InChI: InChI=1/C13H17N5O5S/c1-24-13-6(10(15)22)5-9(14)16-3-17-11(5)18(13)12-8(21)7(20)4(2-19)23-12/h3-4,7-8,12,19-21H,2H2,1H3,(H2,15,22)(H2,14,16,17)/t4-,7+,8-,12-/m0/s1

Potential Energy
Epot(MMFF94)=75.2168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.375 g/mol
• logS: -2.89022
• SlogP: -1.4587
• Reactive groups: 0

Topological Properties

• Globularity: 0.134326
• Sterimol/B1: 2.55369
• Sterimol/B2: 3.04489
• Sterimol/B3: 4.34584
• Sterimol/B4: 8.96692
• Sterimol/L: 13.4717

Surface and Volume Properties

• Accessible surface: 539.662
• Positive charged surface: 368.012
• Negative charged surface: 167.254
• Volume: 295.25
• Hydrophobic surface: 179.895
• Hydrophilic surface: 359.767

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