NCID-ZINC04946640

MMsINC code: MMs02418298

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₆S
• SMILES: S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)NC(C(O)=O)C
• InChI: InChI=1/C20H23N5O6S/c1-10(19(29)30)22-20-23-16-13(17(24-20)32-8-11-5-3-2-4-6-11)21-9-25(16)18-15(28)14(27)12(7-26)31-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,29,30)(H,22,23,24)/t10-,12+,14-,15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=116.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.499 g/mol
• logS: -4.75235
• SlogP: 0.977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568576
• Sterimol/B1: 2.12162
• Sterimol/B2: 4.02552
• Sterimol/B3: 5.42649
• Sterimol/B4: 8.91897
• Sterimol/L: 18.1759

Surface and Volume Properties

• Accessible surface: 725.092
• Positive charged surface: 466.322
• Negative charged surface: 258.771
• Volume: 400.375
• Hydrophobic surface: 367.758
• Hydrophilic surface: 357.334

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0