FDA-ZINC03830458

MMsINC code: MMs01726320

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₉S₂
• SMILES: s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(COC)=C(N2C1=O)C(OC(OC(OC(C)C)=O)C)=O
• InChI: InChI=1/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13+/t10-,14+,18+/m1/s1

Potential Energy
Epot(MMFF94)=128.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.605 g/mol
• logS: -5.15107
• SlogP: 0.827
• Reactive groups: 0

Topological Properties

• Globularity: 0.130043
• Sterimol/B1: 2.26962
• Sterimol/B2: 3.64684
• Sterimol/B3: 6.09557
• Sterimol/B4: 11.9856
• Sterimol/L: 18.707

Surface and Volume Properties

• Accessible surface: 861.503
• Positive charged surface: 556.501
• Negative charged surface: 270.068
• Volume: 475
• Hydrophobic surface: 525.47
• Hydrophilic surface: 336.033

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0