MMsINC Database Search


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

MMsINC code: MMs02631730

Type: Neutral
Formula: C₈H₇NO₂S

SMILES:

S(C#N)c1cc(OC)c(O)cc1

InChI:

InChI=1/C8H7NO2S/c1-11-8-4-6(12-5-9)2-3-7(8)10/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4508 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -2.52804	SlogP: 1.97398	Reactive groups: 0

Topological Properties
Globularity: 0.0201341	Sterimol/B1: 2.33952	Sterimol/B2: 2.40679	Sterimol/B3: 3.339
Sterimol/B4: 5.54135	Sterimol/L: 12.27

Surface and Volume Properties
Accessible surface: 365.313	Positive charged surface: 206.039	Negative charged surface: 159.275	Volume: 161.625
Hydrophobic surface: 230.382	Hydrophilic surface: 134.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.