MMsINC Database Search


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

MMsINC code: MMs02639858

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂S

SMILES:

Clc1cc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C13H11Cl2NO2S/c1-9-8-11(15)4-7-13(9)16-19(17,18)12-5-2-10(14)3-6-12/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9966 kcal/mol

Physical Properties
Molecular Weight: 316.208 g/mol	logS: -4.67577	SlogP: 4.10262	Reactive groups: 0

Topological Properties
Globularity: 0.308591	Sterimol/B1: 2.12478	Sterimol/B2: 3.19321	Sterimol/B3: 5.91289
Sterimol/B4: 6.90342	Sterimol/L: 12.4793

Surface and Volume Properties
Accessible surface: 490.093	Positive charged surface: 180.584	Negative charged surface: 309.509	Volume: 258.75
Hydrophobic surface: 415.62	Hydrophilic surface: 74.473

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.