FDA-ZINC03831538

MMsINC code: MMs01727434

• 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)=148.424 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: 0.0897059
• Sterimol/B1: 2.74945
• Sterimol/B2: 3.3544
• Sterimol/B3: 4.94674
• Sterimol/B4: 5.9197
• Sterimol/L: 15.7834

Surface and Volume Properties

• Accessible surface: 566.402
• Positive charged surface: 264.872
• Negative charged surface: 279.181
• Volume: 312.875
• Hydrophobic surface: 277.291
• Hydrophilic surface: 289.111

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