MMsINC Database Search


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

MMsINC code: MMs02136882

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1cccc1C(=O)CC(C#N)c1ccccc1

InChI:

InChI=1/C14H11NOS/c15-10-12(11-5-2-1-3-6-11)9-13(16)14-7-4-8-17-14/h1-8,12H,9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9697 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -3.45968	SlogP: 3.62828	Reactive groups: 0

Topological Properties
Globularity: 0.0798692	Sterimol/B1: 3.03361	Sterimol/B2: 3.14483	Sterimol/B3: 4.6914
Sterimol/B4: 5.05955	Sterimol/L: 14.6352

Surface and Volume Properties
Accessible surface: 462.7	Positive charged surface: 202.915	Negative charged surface: 259.785	Volume: 232.375
Hydrophobic surface: 377.298	Hydrophilic surface: 85.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.