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MMsINC code: MMs03217686

Type: Ionized
Formula: C₁₆H₁₁ClN₃O₃S-

SMILES:

Clc1ccccc1N=Nc1c2c(ccc(S(=O)(=O)[O-])c2)c(N)cc1

InChI:

InChI=1/C16H12ClN3O3S/c17-13-3-1-2-4-16(13)20-19-15-8-7-14(18)11-6-5-10(9-12(11)15)24(21,22)23/h1-9H,18H2,(H,21,22,23)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5218 kcal/mol

Physical Properties
Molecular Weight: 360.801 g/mol	logS: -5.73232	SlogP: 4.3949	Reactive groups: 0

Topological Properties
Globularity: 0.0126685	Sterimol/B1: 2.89612	Sterimol/B2: 3.18502	Sterimol/B3: 4.97491
Sterimol/B4: 6.69049	Sterimol/L: 14.6213

Surface and Volume Properties
Accessible surface: 548.415	Positive charged surface: 204.227	Negative charged surface: 332.727	Volume: 297.625
Hydrophobic surface: 386	Hydrophilic surface: 162.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs03217685
PUBCHEM-ZINC05162219