MMsINC Database Search


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

MMsINC code: MMs01362403

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(ccc1N)C

InChI:

InChI=1/C13H13ClN2O2S/c1-9-6-7-11(15)13(8-9)19(17,18)16-12-5-3-2-4-10(12)14/h2-8,16H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8627 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -3.97581	SlogP: 3.03142	Reactive groups: 0

Topological Properties
Globularity: 0.278727	Sterimol/B1: 2.3934	Sterimol/B2: 3.83436	Sterimol/B3: 4.61108
Sterimol/B4: 6.98603	Sterimol/L: 11.1764

Surface and Volume Properties
Accessible surface: 473.002	Positive charged surface: 230.457	Negative charged surface: 242.546	Volume: 254.625
Hydrophobic surface: 365.14	Hydrophilic surface: 107.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.