MMsINC Database Search


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

MMsINC code: MMs01063797

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C18H17ClN2O2S/c19-15-6-2-4-8-18(15)21-24(22,23)12-9-10-17-14(11-12)13-5-1-3-7-16(13)20-17/h2,4,6,8-11,20-21H,1,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1991 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.15972	SlogP: 4.50084	Reactive groups: 0

Topological Properties
Globularity: 0.145818	Sterimol/B1: 2.86487	Sterimol/B2: 3.97305	Sterimol/B3: 4.88901
Sterimol/B4: 8.01739	Sterimol/L: 13.7191

Surface and Volume Properties
Accessible surface: 554.338	Positive charged surface: 308.047	Negative charged surface: 241.749	Volume: 317.75
Hydrophobic surface: 450.205	Hydrophilic surface: 104.133

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.