NCID-ZINC05004632

MMsINC code: MMs02426857

• 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)=128.229 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: 0.118987
• Sterimol/B1: 2.11551
• Sterimol/B2: 3.94944
• Sterimol/B3: 5.05965
• Sterimol/B4: 9.10234
• Sterimol/L: 17.0509

Surface and Volume Properties

• Accessible surface: 586.071
• Positive charged surface: 402.716
• Negative charged surface: 183.355
• Volume: 320.25
• Hydrophobic surface: 261.843
• Hydrophilic surface: 324.228

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