MMsINC Database Search


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

MMsINC code: MMs01376052

Type: Neutral
Formula: C₂₂H₁₉ClN₂OS

SMILES:

Clc1ccccc1C(CNC(=O)c1sccc1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H19ClN2OS/c1-14-10-11-27-21(14)22(26)25-13-17(15-6-2-4-8-19(15)23)18-12-24-20-9-5-3-7-16(18)20/h2-12,17,24H,13H2,1H3,(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9693 kcal/mol

Physical Properties
Molecular Weight: 394.926 g/mol	logS: -5.99417	SlogP: 5.75312	Reactive groups: 0

Topological Properties
Globularity: 0.152788	Sterimol/B1: 2.52194	Sterimol/B2: 2.78393	Sterimol/B3: 6.06832
Sterimol/B4: 9.00195	Sterimol/L: 16.875

Surface and Volume Properties
Accessible surface: 636.361	Positive charged surface: 309.648	Negative charged surface: 322.271	Volume: 366.125
Hydrophobic surface: 567.16	Hydrophilic surface: 69.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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.