NCID-ZINC05538739

MMsINC code: MMs02470984

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₁₀S₂
• SMILES: S(SC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O)C1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C18H22N4O10S2/c23-5-7-11(25)13(27)15(31-7)21-3-1-9(19-17(21)29)33-34-10-2-4-22(18(30)20-10)16-14(28)12(26)8(6-24)32-16/h1-4,7-8,11-16,23-28H,5-6H2/t7-,8-,11+,12+,13+,14+,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=136.995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.524 g/mol
• logS: -2.86746
• SlogP: -2.0586
• Reactive groups: 1

Topological Properties

• Globularity: 0.0767887
• Sterimol/B1: 2.78726
• Sterimol/B2: 3.64292
• Sterimol/B3: 6.03161
• Sterimol/B4: 7.2245
• Sterimol/L: 19.5788

Surface and Volume Properties

• Accessible surface: 732.641
• Positive charged surface: 450.509
• Negative charged surface: 282.132
• Volume: 410.75
• Hydrophobic surface: 379.879
• Hydrophilic surface: 352.762

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0