ENAMINE-ZINC01617446

MMsINC code: MMs01243002

• Type: Neutral
• Formula: C₁₅H₁₆N₄O₆S₂
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)\C=C(/O)\Nc2ccc(S(=O)(=O)N)cc2)cc1
• InChI: InChI=1/C15H16N4O6S2/c16-26(22,23)12-5-1-10(2-6-12)18-14(20)9-15(21)19-11-3-7-13(8-4-11)27(17,24)25/h1-9,18,20H,(H,19,21)(H2,16,22,23)(H2,17,24,25)/b14-9-

Potential Energy
Epot(MMFF94)=25.7598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.447 g/mol
• logS: -3.86685
• SlogP: 0.4314
• Reactive groups: 0

Topological Properties

• Globularity: 0.0327931
• Sterimol/B1: 2.51439
• Sterimol/B2: 4.16827
• Sterimol/B3: 4.34082
• Sterimol/B4: 4.40253
• Sterimol/L: 21.444

Surface and Volume Properties

• Accessible surface: 631.69
• Positive charged surface: 329.494
• Negative charged surface: 302.196
• Volume: 326.625
• Hydrophobic surface: 290.653
• Hydrophilic surface: 341.037

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1