NCID-ZINC05545843

MMsINC code: MMs02473847

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₆S
• SMILES: S(C)C=1NC(=O)c2ncn(c2N=1)C1OC(CO)C(O)C(O)C1O
• InChI: InChI=1/C12H16N4O6S/c1-23-12-14-9-5(10(21)15-12)13-3-16(9)11-8(20)7(19)6(18)4(2-17)22-11/h3-4,6-8,11,17-20H,2H2,1H3,(H,14,15,21)/t4-,6+,7+,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=80.1148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.348 g/mol
• logS: -1.56375
• SlogP: -1.9551
• Reactive groups: 0

Topological Properties

• Globularity: 0.167975
• Sterimol/B1: 2.43496
• Sterimol/B2: 3.00495
• Sterimol/B3: 5.45837
• Sterimol/B4: 7.48023
• Sterimol/L: 13.389

Surface and Volume Properties

• Accessible surface: 527.727
• Positive charged surface: 350.21
• Negative charged surface: 177.517
• Volume: 280.5
• Hydrophobic surface: 220.571
• Hydrophilic surface: 307.156

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1