MMsINC Database Search


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

MMsINC code: MMs03512474

Type: Neutral
Formula: C₁₇H₁₄N₂OS

SMILES:

s1cccc1-c1cc(ccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C17H14N2OS/c20-17(19-12-15-7-1-2-9-18-15)14-6-3-5-13(11-14)16-8-4-10-21-16/h1-11H,12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.812 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -4.24262	SlogP: 4.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0286204	Sterimol/B1: 2.40873	Sterimol/B2: 4.2337	Sterimol/B3: 4.53599
Sterimol/B4: 4.78622	Sterimol/L: 18.0701

Surface and Volume Properties
Accessible surface: 555.146	Positive charged surface: 288.248	Negative charged surface: 266.898	Volume: 283.25
Hydrophobic surface: 493.405	Hydrophilic surface: 61.741

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.