MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01603590

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₄S₂

SMILES:

Clc1ncc(S(=O)(=O)NCc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C12H12ClN3O4S2/c13-12-6-5-11(8-15-12)22(19,20)16-7-9-1-3-10(4-2-9)21(14,17)18/h1-6,8,16H,7H2,(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.31484 kcal/mol

Physical Properties
Molecular Weight: 361.83 g/mol	logS: -3.00478	SlogP: 1.1273	Reactive groups: 0

Topological Properties
Globularity: 0.069452	Sterimol/B1: 3.57933	Sterimol/B2: 3.70977	Sterimol/B3: 3.72365
Sterimol/B4: 5.44554	Sterimol/L: 16.9302

Surface and Volume Properties
Accessible surface: 557.26	Positive charged surface: 238.807	Negative charged surface: 318.453	Volume: 278.375
Hydrophobic surface: 314.836	Hydrophilic surface: 242.424

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01603591
ENAMINE-ZINC05262244