MMsINC Database Search


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

MMsINC code: MMs00429998

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1CN1C=C(C=C(NC(=O)c2sccc2)C1=O)C

InChI:

InChI=1/C18H15ClN2O2S/c1-12-9-15(20-17(22)16-7-4-8-24-16)18(23)21(10-12)11-13-5-2-3-6-14(13)19/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2517 kcal/mol

Physical Properties
Molecular Weight: 358.849 g/mol	logS: -4.91618	SlogP: 4.2278	Reactive groups: 0

Topological Properties
Globularity: 0.0907061	Sterimol/B1: 2.02729	Sterimol/B2: 3.38258	Sterimol/B3: 4.25863
Sterimol/B4: 9.8485	Sterimol/L: 15.7939

Surface and Volume Properties
Accessible surface: 571.812	Positive charged surface: 275.725	Negative charged surface: 296.087	Volume: 320
Hydrophobic surface: 504.418	Hydrophilic surface: 67.394

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.