MMsINC Database Search


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

MMsINC code: MMs00634503

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(Cc1onc(n1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2OS/c1-12-7-9-14(10-8-12)20-11-15-17-16(18-19-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7195 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -6.44695	SlogP: 4.60372	Reactive groups: 0

Topological Properties
Globularity: 0.0366609	Sterimol/B1: 3.06803	Sterimol/B2: 3.83346	Sterimol/B3: 4.35186
Sterimol/B4: 4.55183	Sterimol/L: 18.5386

Surface and Volume Properties
Accessible surface: 542.906	Positive charged surface: 275.708	Negative charged surface: 267.198	Volume: 269.25
Hydrophobic surface: 452.923	Hydrophilic surface: 89.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.