MMsINC Database Search


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

MMsINC code: MMs02544383

Type: Neutral
Formula: C₉H₇NO₂S

SMILES:

S=C=NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C9H7NO2S/c1-12-8-4-2-7(3-5-8)9(11)10-6-13/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9374 kcal/mol

Physical Properties
Molecular Weight: 193.226 g/mol	logS: -2.9502	SlogP: 1.9382	Reactive groups: 1

Topological Properties
Globularity: 0.00960642	Sterimol/B1: 2.37476	Sterimol/B2: 2.37534	Sterimol/B3: 2.90446
Sterimol/B4: 4.74019	Sterimol/L: 14.5824

Surface and Volume Properties
Accessible surface: 389.255	Positive charged surface: 201.311	Negative charged surface: 187.945	Volume: 175.875
Hydrophobic surface: 226.422	Hydrophilic surface: 162.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.