PUBCHEM-ZINC05580988

MMsINC code: MMs03313367

• Type: Neutral
• Formula: C₁₂H₁₄N₆O₆S
• SMILES: S(OCC1OC(n2c3nc(nc(N)c3nc2)C#C)C(O)C1O)(=O)(=O)N
• InChI: InChI=1/C12H14N6O6S/c1-2-6-16-10(13)7-11(17-6)18(4-15-7)12-9(20)8(19)5(24-12)3-23-25(14,21)22/h1,4-5,8-9,12,19-20H,3H2,(H2,13,16,17)(H2,14,21,22)/t5-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=42.1427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.346 g/mol
• logS: -2.3409
• SlogP: -2.67539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741796
• Sterimol/B1: 2.31537
• Sterimol/B2: 2.43464
• Sterimol/B3: 5.77202
• Sterimol/B4: 7.47234
• Sterimol/L: 16.7378

Surface and Volume Properties

• Accessible surface: 589.219
• Positive charged surface: 340.165
• Negative charged surface: 249.055
• Volume: 290.25
• Hydrophobic surface: 225.641
• Hydrophilic surface: 363.578

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1