PUBCHEM-ZINC06133302

MMsINC code: MMs03553571

• Type: Ionized
• Formula: C₂₀H₁₃NO₅S₂-2
• SMILES: S1\C(=C/c2ccc(cc2)C(=O)[O-])\C(=O)N(C(Cc2ccccc2)C(=O)[O-])C1=S
• InChI: InChI=1/C20H15NO5S2/c22-17-16(11-13-6-8-14(9-7-13)18(23)24)28-20(27)21(17)15(19(25)26)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)(H,25,26)/p-2/b16-11+/t15-/m0/s1

Potential Energy
Epot(MMFF94)=72.1678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.458 g/mol
• logS: -6.55346
• SlogP: 0.61247
• Reactive groups: 0

Topological Properties

• Globularity: 0.155726
• Sterimol/B1: 2.25808
• Sterimol/B2: 3.55715
• Sterimol/B3: 4.84736
• Sterimol/B4: 8.48351
• Sterimol/L: 15.438

Surface and Volume Properties

• Accessible surface: 600.03
• Positive charged surface: 233.41
• Negative charged surface: 366.62
• Volume: 356
• Hydrophobic surface: 321.703
• Hydrophilic surface: 278.327

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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