MMsINC Database Search


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

MMsINC code: MMs00703595

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1cc(ccc1)CSCC(=O)Nc1ccccc1C(=O)NCC=C

InChI:

InChI=1/C19H19ClN2O2S/c1-2-10-21-19(24)16-8-3-4-9-17(16)22-18(23)13-25-12-14-6-5-7-15(20)11-14/h2-9,11H,1,10,12-13H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4101 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.7234	SlogP: 4.3941	Reactive groups: 0

Topological Properties
Globularity: 0.0314699	Sterimol/B1: 2.097	Sterimol/B2: 3.02093	Sterimol/B3: 4.13204
Sterimol/B4: 9.08863	Sterimol/L: 20.8614

Surface and Volume Properties
Accessible surface: 671.323	Positive charged surface: 362.398	Negative charged surface: 308.925	Volume: 349
Hydrophobic surface: 508.605	Hydrophilic surface: 162.718

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.