NCID-ZINC05540598

MMsINC code: MMs02471693

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₉S
• SMILES: S(OC1C(O)C(OC1CO)N1C=C([N+](=O)[O-])C(=NC1=O)N)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C16H18N4O9S/c1-8-2-4-9(5-3-8)30(26,27)29-13-11(7-21)28-15(12(13)22)19-6-10(20(24)25)14(17)18-16(19)23/h2-6,11-13,15,21-22H,7H2,1H3,(H2,17,18,23)/t11-,12-,13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=140.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.405 g/mol
• logS: -3.76472
• SlogP: -0.94208
• Reactive groups: 1

Topological Properties

• Globularity: 0.143381
• Sterimol/B1: 4.34981
• Sterimol/B2: 4.63653
• Sterimol/B3: 5.20942
• Sterimol/B4: 5.47829
• Sterimol/L: 16.0391

Surface and Volume Properties

• Accessible surface: 591.553
• Positive charged surface: 321.952
• Negative charged surface: 269.601
• Volume: 342.375
• Hydrophobic surface: 252.159
• Hydrophilic surface: 339.394

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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