MMsINC Database Search


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

MMsINC code: MMs00008875

Type: Neutral
Formula: C₈H₇NS

SMILES:

S=C=NCc1ccccc1

InChI:

InChI=1/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3484 kcal/mol

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -2.51251	SlogP: 2.5558	Reactive groups: 1

Topological Properties
Globularity: 0.0725245	Sterimol/B1: 2.9516	Sterimol/B2: 3.10733	Sterimol/B3: 3.50684
Sterimol/B4: 4.17051	Sterimol/L: 11.8593

Surface and Volume Properties
Accessible surface: 345.924	Positive charged surface: 161.132	Negative charged surface: 184.793	Volume: 149.25
Hydrophobic surface: 218.863	Hydrophilic surface: 127.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.