NCID-ZINC04430492

MMsINC code: MMs02388246

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₇S
• SMILES: S(=O)(=O)(NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N)c1ccc(cc1)C
• InChI: InChI=1/C16H20N4O7S/c1-8-2-4-9(5-3-8)28(25,26)19-15(24)11-14(17)20(7-18-11)16-13(23)12(22)10(6-21)27-16/h2-5,7,10,12-13,16,21-23H,6,17H2,1H3,(H,19,24)/t10-,12+,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=70.9242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.423 g/mol
• logS: -2.29976
• SlogP: -1.40058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0700756
• Sterimol/B1: 2.23955
• Sterimol/B2: 3.27634
• Sterimol/B3: 4.71485
• Sterimol/B4: 7.97182
• Sterimol/L: 18.4365

Surface and Volume Properties

• Accessible surface: 640.649
• Positive charged surface: 402.963
• Negative charged surface: 237.686
• Volume: 343.125
• Hydrophobic surface: 350.578
• Hydrophilic surface: 290.071

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1