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MMsINC code: MMs01279402

Type: Ionized
Formula: C₁₅H₁₀ClN₂O₅S₂-

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc2nc(SCC(=O)[O-])oc2cc1

InChI:

InChI=1/C15H11ClN2O5S2/c16-10-3-1-2-4-11(10)18-25(21,22)9-5-6-13-12(7-9)17-15(23-13)24-8-14(19)20/h1-7,18H,8H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9738 kcal/mol

Physical Properties
Molecular Weight: 397.839 g/mol	logS: -6.29045	SlogP: 2.124	Reactive groups: 0

Topological Properties
Globularity: 0.115698	Sterimol/B1: 3.09691	Sterimol/B2: 3.17207	Sterimol/B3: 5.65637
Sterimol/B4: 7.73337	Sterimol/L: 15.1335

Surface and Volume Properties
Accessible surface: 566.324	Positive charged surface: 224.501	Negative charged surface: 341.822	Volume: 308.375
Hydrophobic surface: 314.817	Hydrophilic surface: 251.507

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

search links for this molecule:

Parent related molecule:

MMs01279401
ENAMINE-ZINC02656617