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MMsINC code: MMs02942690

Type: Ionized
Formula: C₂₀H₁₃N₂O₅S₃-

SMILES:

s1c2c(nc1Sc1cc(O)ccc1NS(=O)(=O)c1cc(ccc1)C(=O)[O-])cccc2

InChI:

InChI=1/C20H14N2O5S3/c23-13-8-9-16(22-30(26,27)14-5-3-4-12(10-14)19(24)25)18(11-13)29-20-21-15-6-1-2-7-17(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)=44.5591 kcal/mol

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

Topological Properties
Globularity: 0.143292	Sterimol/B1: 4.0132	Sterimol/B2: 4.21021	Sterimol/B3: 5.43984
Sterimol/B4: 7.13764	Sterimol/L: 17.4447

Surface and Volume Properties
Accessible surface: 632.711	Positive charged surface: 269.164	Negative charged surface: 363.547	Volume: 374.125
Hydrophobic surface: 423.946	Hydrophilic surface: 208.765

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:

MMs02942689
PUBCHEM-ZINC02858535