MMsINC Database Search


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

MMsINC code: MMs01400356

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2)C)ccc1C

InChI:

InChI=1/C14H14ClNO2S/c1-10-4-3-5-13(8-10)19(17,18)16-12-7-6-11(2)14(15)9-12/h3-9,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9224 kcal/mol

Physical Properties
Molecular Weight: 295.79 g/mol	logS: -4.4154	SlogP: 3.75764	Reactive groups: 0

Topological Properties
Globularity: 0.143666	Sterimol/B1: 2.54246	Sterimol/B2: 3.28855	Sterimol/B3: 4.8769
Sterimol/B4: 6.03601	Sterimol/L: 13.858

Surface and Volume Properties
Accessible surface: 496.135	Positive charged surface: 246.912	Negative charged surface: 249.223	Volume: 262.75
Hydrophobic surface: 414.768	Hydrophilic surface: 81.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.