NCID-ZINC04995783

MMsINC code: MMs02426271

• Type: Neutral
• Formula: C₂₀H₂₀N₂O₆S₂
• SMILES: S(SCC(NC(=O)c1ccccc1)C(O)=O)CC(NC(=O)c1ccccc1)C(O)=O
• InChI: InChI=1/C20H20N2O6S2/c23-17(13-7-3-1-4-8-13)21-15(19(25)26)11-29-30-12-16(20(27)28)22-18(24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=95.269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.52 g/mol
• logS: -5.55884
• SlogP: 2.1342
• Reactive groups: 1

Topological Properties

• Globularity: 0.143343
• Sterimol/B1: 2.8045
• Sterimol/B2: 4.36243
• Sterimol/B3: 5.50175
• Sterimol/B4: 7.9934
• Sterimol/L: 16.9856

Surface and Volume Properties

• Accessible surface: 680.853
• Positive charged surface: 353.724
• Negative charged surface: 327.129
• Volume: 387.25
• Hydrophobic surface: 420.484
• Hydrophilic surface: 260.369

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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