NCID-ZINC01655061

MMsINC code: MMs02293699

• Type: Neutral
• Formula: C₁₄H₁₆N₄O₇S₃
• SMILES: S(=O)(=O)(N)c1cc(S(=O)(=O)N)ccc1NC(=O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C14H16N4O7S3/c1-9-2-4-10(5-3-9)28(24,25)18-14(19)17-12-7-6-11(26(15,20)21)8-13(12)27(16,22)23/h2-8H,1H3,(H2,15,20,21)(H2,16,22,23)(H2,17,18,19)

Potential Energy
Epot(MMFF94)=-27.9683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.501 g/mol
• logS: -4.40228
• SlogP: -0.19978
• Reactive groups: 0

Topological Properties

• Globularity: 0.134862
• Sterimol/B1: 2.92783
• Sterimol/B2: 3.24198
• Sterimol/B3: 6.46188
• Sterimol/B4: 8.0215
• Sterimol/L: 16.3521

Surface and Volume Properties

• Accessible surface: 637.7
• Positive charged surface: 302.61
• Negative charged surface: 335.09
• Volume: 338.375
• Hydrophobic surface: 284.267
• Hydrophilic surface: 353.433

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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