PUBCHEM-ZINC05011622

MMsINC code: MMs03189235

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₄S
• SMILES: S=C(N)c1c2c(ncnc2N)n(C2OC(CO)C(O)C2O)c1N
• InChI: InChI=1/C12H16N6O4S/c13-8-4-5(10(15)23)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)22-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,23)(H2,13,16,17)/t3-,6+,7-,12-/m0/s1

Potential Energy
Epot(MMFF94)=82.7514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.364 g/mol
• logS: -2.64309
• SlogP: -2.0631
• Reactive groups: 0

Topological Properties

• Globularity: 0.117453
• Sterimol/B1: 2.51346
• Sterimol/B2: 3.13158
• Sterimol/B3: 5.48829
• Sterimol/B4: 7.90239
• Sterimol/L: 13.7772

Surface and Volume Properties

• Accessible surface: 530.289
• Positive charged surface: 356.373
• Negative charged surface: 169.451
• Volume: 281.25
• Hydrophobic surface: 124.367
• Hydrophilic surface: 405.922

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0