MMsINC Database Search


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

MMsINC code: MMs01978220

Type: Neutral
Formula: C₁₇H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)C=1N(CC)/C(/SC=1)=N\c1ccc(O)cc1

InChI:

InChI=1/C17H15ClN2OS/c1-2-20-16(12-3-5-13(18)6-4-12)11-22-17(20)19-14-7-9-15(21)10-8-14/h3-11,21H,2H2,1H3/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.348 kcal/mol

Physical Properties
Molecular Weight: 330.839 g/mol	logS: -4.98229	SlogP: 5.1004	Reactive groups: 0

Topological Properties
Globularity: 0.141794	Sterimol/B1: 1.97509	Sterimol/B2: 4.8714	Sterimol/B3: 5.44218
Sterimol/B4: 5.98501	Sterimol/L: 14.6354

Surface and Volume Properties
Accessible surface: 530.751	Positive charged surface: 246.836	Negative charged surface: 283.915	Volume: 300.75
Hydrophobic surface: 395.34	Hydrophilic surface: 135.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.