MMsINC Database Search


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

MMsINC code: MMs02896446

Type: Neutral
Formula: C₁₈H₁₇ClN₂OS

SMILES:

Clc1ccc(SCC(=O)NCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H17ClN2OS/c19-14-5-7-15(8-6-14)23-12-18(22)20-10-9-13-11-21-17-4-2-1-3-16(13)17/h1-8,11,21H,9-10,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8198 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -5.43241	SlogP: 4.27227	Reactive groups: 0

Topological Properties
Globularity: 0.038393	Sterimol/B1: 2.51437	Sterimol/B2: 3.20355	Sterimol/B3: 4.43737
Sterimol/B4: 6.83256	Sterimol/L: 20.5668

Surface and Volume Properties
Accessible surface: 612.202	Positive charged surface: 313.676	Negative charged surface: 293.807	Volume: 320.125
Hydrophobic surface: 482.815	Hydrophilic surface: 129.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.