MMsINC Database Search


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

MMsINC code: MMs01952786

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂S

SMILES:

Clc1ccc(N2C(c3ccsc3)C(=O)N(CC2=O)c2cccc(C)c2C)cc1

InChI:

InChI=1/C22H19ClN2O2S/c1-14-4-3-5-19(15(14)2)24-12-20(26)25(18-8-6-17(23)7-9-18)21(22(24)27)16-10-11-28-13-16/h3-11,13,21H,12H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.83 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -6.31059	SlogP: 5.23494	Reactive groups: 0

Topological Properties
Globularity: 0.0967359	Sterimol/B1: 3.46882	Sterimol/B2: 4.45079	Sterimol/B3: 5.33013
Sterimol/B4: 5.67231	Sterimol/L: 17.7781

Surface and Volume Properties
Accessible surface: 623.3	Positive charged surface: 286.151	Negative charged surface: 337.149	Volume: 376.75
Hydrophobic surface: 563.153	Hydrophilic surface: 60.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.