MMsINC Database Search


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

MMsINC code: MMs01251731

Type: Neutral
Formula: C₈H₉NOS

SMILES:

S=C(N)c1ccccc1OC

InChI:

InChI=1/C8H9NOS/c1-10-7-5-3-2-4-6(7)8(9)11/h2-5H,1H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5281 kcal/mol

Physical Properties
Molecular Weight: 167.232 g/mol	logS: -2.74077	SlogP: 1.3294	Reactive groups: 0

Topological Properties
Globularity: 0.017152	Sterimol/B1: 2.37256	Sterimol/B2: 2.37783	Sterimol/B3: 4.00835
Sterimol/B4: 5.90769	Sterimol/L: 9.51299

Surface and Volume Properties
Accessible surface: 345.421	Positive charged surface: 211.417	Negative charged surface: 134.004	Volume: 157.375
Hydrophobic surface: 225.196	Hydrophilic surface: 120.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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.