NCID-ZINC05124782

MMsINC code: MMs02443923

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₃S
• SMILES: S(CC1OC(n2nnc3c2ncnc3N)C(O)C1O)C
• InChI: InChI=1/C10H14N6O3S/c1-20-2-4-6(17)7(18)10(19-4)16-9-5(14-15-16)8(11)12-3-13-9/h3-4,6-7,10,17-18H,2H2,1H3,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1

Potential Energy
Epot(MMFF94)=88.3777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.327 g/mol
• logS: -1.50918
• SlogP: -1.1188
• Reactive groups: 0

Topological Properties

• Globularity: 0.0902955
• Sterimol/B1: 2.30546
• Sterimol/B2: 3.64226
• Sterimol/B3: 4.06327
• Sterimol/B4: 7.3145
• Sterimol/L: 15.4283

Surface and Volume Properties

• Accessible surface: 510.053
• Positive charged surface: 340.87
• Negative charged surface: 169.183
• Volume: 248.625
• Hydrophobic surface: 197.345
• Hydrophilic surface: 312.708

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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