MMsINC Database Search


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

MMsINC code: MMs00060205

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃S

SMILES:

Clc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H13ClN2O3S/c15-13-4-2-1-3-12(13)14(18)17-9-10-5-7-11(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8457 kcal/mol

Physical Properties
Molecular Weight: 324.788 g/mol	logS: -4.25981	SlogP: 2.1838	Reactive groups: 0

Topological Properties
Globularity: 0.0500412	Sterimol/B1: 2.5467	Sterimol/B2: 3.61713	Sterimol/B3: 3.61843
Sterimol/B4: 6.47375	Sterimol/L: 17.0518

Surface and Volume Properties
Accessible surface: 541.568	Positive charged surface: 255.927	Negative charged surface: 285.64	Volume: 273.25
Hydrophobic surface: 374.011	Hydrophilic surface: 167.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00060206
ASINEX-ZINC00030341