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MMsINC code: MMs00888448

Type: Neutral
Formula: C₂₀H₁₄N₂O₅S₃

SMILES:

s1c2c(nc1Sc1cc(NS(=O)(=O)c3ccc(cc3)C(O)=O)ccc1O)cccc2

InChI:

InChI=1/C20H14N2O5S3/c23-16-10-7-13(22-30(26,27)14-8-5-12(6-9-14)19(24)25)11-18(16)29-20-21-15-3-1-2-4-17(15)28-20/h1-11,22-23H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4746 kcal/mol

Physical Properties
Molecular Weight: 458.539 g/mol	logS: -6.78628	SlogP: 4.6521	Reactive groups: 0

Topological Properties
Globularity: 0.145893	Sterimol/B1: 3.422	Sterimol/B2: 4.27394	Sterimol/B3: 6.50538
Sterimol/B4: 6.8483	Sterimol/L: 15.601

Surface and Volume Properties
Accessible surface: 625.341	Positive charged surface: 312.948	Negative charged surface: 312.393	Volume: 373.75
Hydrophobic surface: 387.49	Hydrophilic surface: 237.851

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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: 0

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Ions/Tautomers related molecules

MMs00888449
CHEMDIV-ZINC02866528