MMsINC Database Search


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

MMsINC code: MMs00611334

Type: Neutral
Formula: C₁₂H₁₁NOS₂

SMILES:

s1cccc1CNC(=O)\C=C\c1sccc1

InChI:

InChI=1/C12H11NOS2/c14-12(6-5-10-3-1-7-15-10)13-9-11-4-2-8-16-11/h1-8H,9H2,(H,13,14)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9198 kcal/mol

Physical Properties
Molecular Weight: 249.358 g/mol	logS: -3.41807	SlogP: 3.4056	Reactive groups: 0

Topological Properties
Globularity: 0.0278709	Sterimol/B1: 2.79289	Sterimol/B2: 3.15635	Sterimol/B3: 4.42408
Sterimol/B4: 4.92179	Sterimol/L: 16.2311

Surface and Volume Properties
Accessible surface: 477.776	Positive charged surface: 209.946	Negative charged surface: 267.83	Volume: 228.25
Hydrophobic surface: 420.906	Hydrophilic surface: 56.87

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.