PUBCHEM-ZINC06763763

MMsINC code: MMs03857289

• Type: Neutral
• Formula: C₁₄H₁₆N₂O₅S₂
• SMILES: S1CC(C)C(=NC1C(NC(=O)Cc1sccc1)C(O)=O)C(O)=O
• InChI: InChI=1/C14H16N2O5S2/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/h2-4,7,11-12H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t7-,11+,12+/m0/s1

Potential Energy
Epot(MMFF94)=96.2998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.423 g/mol
• logS: -2.92209
• SlogP: 1.09457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761934
• Sterimol/B1: 2.98626
• Sterimol/B2: 4.65914
• Sterimol/B3: 4.86395
• Sterimol/B4: 4.86973
• Sterimol/L: 17.0924

Surface and Volume Properties

• Accessible surface: 566.123
• Positive charged surface: 327.035
• Negative charged surface: 239.089
• Volume: 301.875
• Hydrophobic surface: 332.096
• Hydrophilic surface: 234.027

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1