NCID-ZINC05004633

MMsINC code: MMs02426859

• Type: Neutral
• Formula: C₁₃H₂₀N₄O₅S₂
• SMILES: Sc1ncnc2n(cnc12)C(SCC)C(O)C(O)C(O)C(O)CO
• InChI: InChI=1/C13H20N4O5S2/c1-2-24-13(10(22)9(21)8(20)6(19)3-18)17-5-16-7-11(17)14-4-15-12(7)23/h4-6,8-10,13,18-22H,2-3H2,1H3,(H,14,15,23)/t6-,8-,9-,10+,13+/m1/s1

Potential Energy
Epot(MMFF94)=112.591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.458 g/mol
• logS: -2.88231
• SlogP: -1.1019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0969766
• Sterimol/B1: 2.00163
• Sterimol/B2: 3.25371
• Sterimol/B3: 4.02469
• Sterimol/B4: 9.6441
• Sterimol/L: 17.0727

Surface and Volume Properties

• Accessible surface: 599.153
• Positive charged surface: 394.703
• Negative charged surface: 204.45
• Volume: 320.75
• Hydrophobic surface: 252.602
• Hydrophilic surface: 346.551

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