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MMsINC code: MMs03217685

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₃S

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)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1661 kcal/mol

Physical Properties
Molecular Weight: 361.809 g/mol	logS: -5.6608	SlogP: 4.1718	Reactive groups: 0

Topological Properties
Globularity: 0.00978764	Sterimol/B1: 2.56488	Sterimol/B2: 3.03211	Sterimol/B3: 4.70344
Sterimol/B4: 7.27788	Sterimol/L: 14.4824

Surface and Volume Properties
Accessible surface: 557.818	Positive charged surface: 224.096	Negative charged surface: 322.65	Volume: 299.25
Hydrophobic surface: 387.893	Hydrophilic surface: 169.925

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules

MMs03217686
PUBCHEM-ZINC05162219