NCID-ZINC01658959

MMsINC code: MMs02296697

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₈S
• SMILES: S(=O)(=O)(C(C=O)(C)C)C1NC(=O)C1NC(=O)C(Oc1ccccc1[N+](=O)[O-])(C)C
• InChI: InChI=1/C17H21N3O8S/c1-16(2,9-21)29(26,27)14-12(13(22)19-14)18-15(23)17(3,4)28-11-8-6-5-7-10(11)20(24)25/h5-9,12,14H,1-4H3,(H,18,23)(H,19,22)/t12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=157.006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.434 g/mol
• logS: -4.05276
• SlogP: 0.0852
• Reactive groups: 1

Topological Properties

• Globularity: 0.120307
• Sterimol/B1: 3.19578
• Sterimol/B2: 4.21027
• Sterimol/B3: 5.15243
• Sterimol/B4: 6.81932
• Sterimol/L: 17.0001

Surface and Volume Properties

• Accessible surface: 607.06
• Positive charged surface: 282.988
• Negative charged surface: 301.218
• Volume: 353.625
• Hydrophobic surface: 303.035
• Hydrophilic surface: 304.025

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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