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MMsINC code: MMs00888449

Type: Ionized
Formula: C₂₀H₁₃N₂O₅S₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8459 kcal/mol

Physical Properties
Molecular Weight: 457.531 g/mol	logS: -7.04673	SlogP: 3.3174	Reactive groups: 0

Topological Properties
Globularity: 0.184135	Sterimol/B1: 2.89146	Sterimol/B2: 4.86655	Sterimol/B3: 5.91778
Sterimol/B4: 6.28978	Sterimol/L: 14.0419

Surface and Volume Properties
Accessible surface: 564.702	Positive charged surface: 239.129	Negative charged surface: 325.573	Volume: 372.75
Hydrophobic surface: 384.615	Hydrophilic surface: 180.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00888448
CHEMDIV-ZINC02866528