MMsINC Database Search


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

MMsINC code: MMs01391490

Type: Neutral
Formula: C₉H₇ClN₂S

SMILES:

Clc1cc(N2C=CNC2=S)ccc1

InChI:

InChI=1/C9H7ClN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1164 kcal/mol

Physical Properties
Molecular Weight: 210.688 g/mol	logS: -3.69823	SlogP: 2.5057	Reactive groups: 0

Topological Properties
Globularity: 0.10532	Sterimol/B1: 2.49613	Sterimol/B2: 3.08011	Sterimol/B3: 4.73741
Sterimol/B4: 5.62797	Sterimol/L: 11.159

Surface and Volume Properties
Accessible surface: 390.891	Positive charged surface: 153.272	Negative charged surface: 237.619	Volume: 184.75
Hydrophobic surface: 289.538	Hydrophilic surface: 101.353

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.