PUBCHEM-ZINC03871963

MMsINC code: MMs03080863

• Type: Neutral
• Formula: C₂₂H₂₇N₉O₇S₂
• SMILES: s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC(Cn3nc(nn3)C)=C(N2C1=O)C(OCOC(=O)C(C)(C)C)=O
• InChI: InChI=1/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)/b28-13-/t14-,18+/m1/s1

Potential Energy
Epot(MMFF94)=139.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.646 g/mol
• logS: -4.01864
• SlogP: 0.08132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866663
• Sterimol/B1: 2.43754
• Sterimol/B2: 4.4829
• Sterimol/B3: 5.03469
• Sterimol/B4: 11.0344
• Sterimol/L: 20.4702

Surface and Volume Properties

• Accessible surface: 867.431
• Positive charged surface: 513.333
• Negative charged surface: 336.746
• Volume: 498.375
• Hydrophobic surface: 488.618
• Hydrophilic surface: 378.813

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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