NCID-ZINC01667239

MMsINC code: MMs02303417

• Type: Neutral
• Formula: C₁₆H₂₁N₄O₇S+
• SMILES: S(=O)(=O)(NC(=O)c1[nH]c[n+](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,6H2,1H3,(H3,17,19,24)/p+1/t10-,12+,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=76.6961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.431 g/mol
• logS: -2.27537
• SlogP: -1.98148
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782983
• Sterimol/B1: 2.41203
• Sterimol/B2: 3.45
• Sterimol/B3: 5.81046
• Sterimol/B4: 6.9438
• Sterimol/L: 17.9792

Surface and Volume Properties

• Accessible surface: 639.549
• Positive charged surface: 412.5
• Negative charged surface: 227.049
• Volume: 343.25
• Hydrophobic surface: 300.487
• Hydrophilic surface: 339.062

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 4

Drug- and Lead-like Properties

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