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MMsINC code: MMs01722237

Type: Ionized
Formula: C₁₃H₁₂Cl₂N₃O₂S-

SMILES:

Clc1cc(Cl)cnc1NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C13H12Cl2N3O2S/c14-10-7-12(15)13(18-8-10)17-6-5-9-1-3-11(4-2-9)21(16,19)20/h1-4,7-8H,5-6H2,(H2-,16,17,18,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8254 kcal/mol

Physical Properties
Molecular Weight: 345.23 g/mol	logS: -3.78341	SlogP: 3.01457	Reactive groups: 0

Topological Properties
Globularity: 0.0545657	Sterimol/B1: 2.44495	Sterimol/B2: 4.20444	Sterimol/B3: 4.84279
Sterimol/B4: 4.85853	Sterimol/L: 18.1243

Surface and Volume Properties
Accessible surface: 557.714	Positive charged surface: 237.352	Negative charged surface: 320.362	Volume: 282.25
Hydrophobic surface: 422.627	Hydrophilic surface: 135.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01722236
ENAMINE-ZINC07063649