MMsINC Database Search


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

MMsINC code: MMs01664702

Type: Neutral
Formula: C₁₁H₈ClNO₂S

SMILES:

Clc1ccccc1C(=O)\C=C/1\SCC(=O)N\1

InChI:

InChI=1/C11H8ClNO2S/c12-8-4-2-1-3-7(8)9(14)5-11-13-10(15)6-16-11/h1-5H,6H2,(H,13,15)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.681 kcal/mol

Physical Properties
Molecular Weight: 253.709 g/mol	logS: -4.3647	SlogP: 2.2271	Reactive groups: 1

Topological Properties
Globularity: 0.00583434	Sterimol/B1: 2.38111	Sterimol/B2: 2.38199	Sterimol/B3: 2.61616
Sterimol/B4: 6.24819	Sterimol/L: 13.724

Surface and Volume Properties
Accessible surface: 429.894	Positive charged surface: 190.497	Negative charged surface: 239.397	Volume: 212.375
Hydrophobic surface: 290.659	Hydrophilic surface: 139.235

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

MMs01664703
ENAMINE-ZINC06507928