NCID-ZINC04962188

MMsINC code: MMs02418855

• Type: Ionized
• Formula: C₂₀H₂₃N₁₀O₈S₂-
• SMILES: S(Sc1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N
• InChI: InChI=1/C20H23N10O8S2/c21-19-25-13-7(23-3-29(13)17-11(35)9(33)5(1-31)37-17)15(27-19)39-40-16-8-14(26-20(22)28-16)30(4-24-8)18-12(36)10(34)6(2-32)38-18/h3-6,9-12,17-18,31-35H,1-2H2,(H2,21,25,27)(H2,22,26,28)/q-1/t5-,6-,9+,10+,11-,12+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=58.911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 595.598 g/mol
• logS: -5.76454
• SlogP: -2.218
• Reactive groups: 1

Topological Properties

• Globularity: 0.0381358
• Sterimol/B1: 2.24861
• Sterimol/B2: 4.11938
• Sterimol/B3: 4.56909
• Sterimol/B4: 7.50023
• Sterimol/L: 23.001

Surface and Volume Properties

• Accessible surface: 798.672
• Positive charged surface: 518.84
• Negative charged surface: 279.832
• Volume: 470.5
• Hydrophobic surface: 366.586
• Hydrophilic surface: 432.086

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 1
• 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