FDA-ZINC03831540

MMsINC code: MMs01727438

• Type: Neutral
• Formula: C₁₅H₁₆N₂O₆S₂
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(C(O)=O)c1ccsc1
• InChI: InChI=1/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

Potential Energy
Epot(MMFF94)=127.815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.433 g/mol
• logS: -3.00376
• SlogP: 0.548
• Reactive groups: 0

Topological Properties

• Globularity: 0.111839
• Sterimol/B1: 2.64578
• Sterimol/B2: 3.20602
• Sterimol/B3: 4.77129
• Sterimol/B4: 6.16849
• Sterimol/L: 15.7237

Surface and Volume Properties

• Accessible surface: 573.416
• Positive charged surface: 250.483
• Negative charged surface: 288.397
• Volume: 314.75
• Hydrophobic surface: 287.169
• Hydrophilic surface: 286.247

Pharmacophoric Properties

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