PUBCHEM-ZINC05964484

MMsINC code: MMs03464863

• Type: Neutral
• Formula: C₁₄H₁₄N₂O₅S₂
• SMILES: S1C=C(C)C(=NC1C(NC(=O)Cc1sccc1)C(O)=O)C(O)=O
• InChI: InChI=1/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,6,11-12H,5H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=92.1311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.407 g/mol
• logS: -3.12792
• SlogP: 1.36227
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535305
• Sterimol/B1: 2.98731
• Sterimol/B2: 3.73984
• Sterimol/B3: 4.21102
• Sterimol/B4: 5.97632
• Sterimol/L: 16.9682

Surface and Volume Properties

• Accessible surface: 560.412
• Positive charged surface: 300.527
• Negative charged surface: 259.886
• Volume: 294.375
• Hydrophobic surface: 337.182
• Hydrophilic surface: 223.23

Pharmacophoric Properties

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