MMsINC Database Search


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

MMsINC code: MMs00048007

Type: Neutral
Formula: C₇H₆ClNS

SMILES:

Clc1cc(ccc1)C(=S)N

InChI:

InChI=1/C7H6ClNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4064 kcal/mol

Physical Properties
Molecular Weight: 171.651 g/mol	logS: -3.42468	SlogP: 1.9742	Reactive groups: 0

Topological Properties
Globularity: 0.0294986	Sterimol/B1: 2.11265	Sterimol/B2: 2.9632	Sterimol/B3: 3.41821
Sterimol/B4: 5.99501	Sterimol/L: 9.85513

Surface and Volume Properties
Accessible surface: 337.331	Positive charged surface: 127.236	Negative charged surface: 210.095	Volume: 149.625
Hydrophobic surface: 207.692	Hydrophilic surface: 129.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.