MMsINC Database Search


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

MMsINC code: MMs01423917

Type: Neutral
Formula: C₁₀H₉ClN₂S

SMILES:

Clc1cccc(N2C=CNC2=S)c1C

InChI:

InChI=1/C10H9ClN2S/c1-7-8(11)3-2-4-9(7)13-6-5-12-10(13)14/h2-6H,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0499 kcal/mol

Physical Properties
Molecular Weight: 224.715 g/mol	logS: -3.8587	SlogP: 2.81412	Reactive groups: 0

Topological Properties
Globularity: 0.161824	Sterimol/B1: 2.21658	Sterimol/B2: 3.64339	Sterimol/B3: 5.042
Sterimol/B4: 6.25369	Sterimol/L: 11.1678

Surface and Volume Properties
Accessible surface: 399.389	Positive charged surface: 170.423	Negative charged surface: 228.966	Volume: 199.75
Hydrophobic surface: 303.76	Hydrophilic surface: 95.629

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.