MMsINC Database Search


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

MMsINC code: MMs00773571

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NC(=S)Nc1ccc(OCC)cc1

InChI:

InChI=1/C16H15ClN2O2S/c1-2-21-14-8-6-13(7-9-14)18-16(22)19-15(20)11-4-3-5-12(17)10-11/h3-10H,2H2,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.517 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.93024	SlogP: 3.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0137146	Sterimol/B1: 2.68753	Sterimol/B2: 3.11716	Sterimol/B3: 3.7423
Sterimol/B4: 5.21212	Sterimol/L: 19.7128

Surface and Volume Properties
Accessible surface: 581.652	Positive charged surface: 298.136	Negative charged surface: 283.516	Volume: 297.375
Hydrophobic surface: 442.183	Hydrophilic surface: 139.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.