NCID-ZINC05430521

MMsINC code: MMs02460703

• Type: Ionized
• Formula: C₁₆H₁₅N₂O₈S₂-
• SMILES: S1\C(=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N(C2OC(CO)C(O)C(O)C2[O-])C1=S
• InChI: InChI=1/C16H15N2O8S2/c19-6-9-11(20)12(21)13(22)15(26-9)17-14(23)10(28-16(17)27)5-7-1-3-8(4-2-7)18(24)25/h1-5,9,11-13,15,19-21H,6H2/q-1/b10-5-/t9-,11+,12+,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=77.9078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.434 g/mol
• logS: -4.46175
• SlogP: 0.0341
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659622
• Sterimol/B1: 3.14103
• Sterimol/B2: 3.79656
• Sterimol/B3: 6.11789
• Sterimol/B4: 6.689
• Sterimol/L: 17.3763

Surface and Volume Properties

• Accessible surface: 614.601
• Positive charged surface: 270.106
• Negative charged surface: 344.495
• Volume: 339.25
• Hydrophobic surface: 269.171
• Hydrophilic surface: 345.43

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1