NCID-ZINC01658954

MMsINC code: MMs02296692

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₈S
• SMILES: S(=O)(=O)(C(C=O)(C)C)C1NC(=O)C1NC(=O)COc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C15H17N3O8S/c1-15(2,8-19)27(24,25)14-12(13(21)17-14)16-11(20)7-26-10-5-3-9(4-6-10)18(22)23/h3-6,8,12,14H,7H2,1-2H3,(H,16,20)(H,17,21)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=101.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.38 g/mol
• logS: -3.39834
• SlogP: -0.6934
• Reactive groups: 1

Topological Properties

• Globularity: 0.0478457
• Sterimol/B1: 2.62793
• Sterimol/B2: 4.13727
• Sterimol/B3: 4.78232
• Sterimol/B4: 5.00342
• Sterimol/L: 20.3327

Surface and Volume Properties

• Accessible surface: 617.541
• Positive charged surface: 278.449
• Negative charged surface: 326.207
• Volume: 323
• Hydrophobic surface: 280.102
• Hydrophilic surface: 337.439

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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