CHEMBRIDGE-ZINC01773966

MMsINC code: MMs00696366

• Type: Ionized
• Formula: C₁₈H₁₃N₂O₄S₃-
• SMILES: S1\C(=C\c2sccc2)\C(=O)N(CCC(=O)Nc2ccc(cc2)C(=O)[O-])C1=S
• InChI: InChI=1/C18H14N2O4S3/c21-15(19-12-5-3-11(4-6-12)17(23)24)7-8-20-16(22)14(27-18(20)25)10-13-2-1-9-26-13/h1-6,9-10H,7-8H2,(H,19,21)(H,23,24)/p-1/b14-10+

Potential Energy
Epot(MMFF94)=36.3498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.51 g/mol
• logS: -6.15282
• SlogP: 2.3416
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541714
• Sterimol/B1: 2.57843
• Sterimol/B2: 2.76882
• Sterimol/B3: 4.66255
• Sterimol/B4: 9.52716
• Sterimol/L: 18.9709

Surface and Volume Properties

• Accessible surface: 649.959
• Positive charged surface: 257.511
• Negative charged surface: 392.449
• Volume: 353.25
• Hydrophobic surface: 383.857
• Hydrophilic surface: 266.102

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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