PUBCHEM-ZINC04822563

MMsINC code: MMs03175218

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₃S₂
• SMILES: S(C(=S)NC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1)C
• InChI: InChI=1/C12H16N6O3S2/c1-23-12(22)17-6-5(2-19)21-11(8(6)20)18-4-16-7-9(13)14-3-15-10(7)18/h3-6,8,11,19-20H,2H2,1H3,(H,17,22)(H2,13,14,15)/t5-,6+,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=105.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.431 g/mol
• logS: -3.62059
• SlogP: -0.6393
• Reactive groups: 0

Topological Properties

• Globularity: 0.106225
• Sterimol/B1: 2.46502
• Sterimol/B2: 3.41715
• Sterimol/B3: 4.51663
• Sterimol/B4: 6.59482
• Sterimol/L: 16.6727

Surface and Volume Properties

• Accessible surface: 554.75
• Positive charged surface: 364.076
• Negative charged surface: 190.673
• Volume: 293.125
• Hydrophobic surface: 211.092
• Hydrophilic surface: 343.658

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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