MMsINC Database Search


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

MMsINC code: MMs00626376

Type: Neutral
Formula: C₁₉H₂₂ClNOS

SMILES:

Clc1ccc(SC(C(=O)Nc2c(cccc2CC)CC)C)cc1

InChI:

InChI=1/C19H22ClNOS/c1-4-14-7-6-8-15(5-2)18(14)21-19(22)13(3)23-17-11-9-16(20)10-12-17/h6-13H,4-5H2,1-3H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3315 kcal/mol

Physical Properties
Molecular Weight: 347.91 g/mol	logS: -6.81559	SlogP: 5.58404	Reactive groups: 0

Topological Properties
Globularity: 0.103789	Sterimol/B1: 2.41496	Sterimol/B2: 4.61448	Sterimol/B3: 4.87446
Sterimol/B4: 6.67483	Sterimol/L: 14.0483

Surface and Volume Properties
Accessible surface: 560.514	Positive charged surface: 285.828	Negative charged surface: 274.686	Volume: 338.25
Hydrophobic surface: 448.536	Hydrophilic surface: 111.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.