MMsINC Database Search


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

MMsINC code: MMs03912197

Type: Neutral
Formula: C₁₅H₁₁NS

SMILES:

s1c2c(cc1\C=C\c1ccncc1)cccc2

InChI:

InChI=1/C15H11NS/c1-2-4-15-13(3-1)11-14(17-15)6-5-12-7-9-16-10-8-12/h1-11H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0526 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -4.02737	SlogP: 4.4667	Reactive groups: 0

Topological Properties
Globularity: 3.43165e-07	Sterimol/B1: 2.18326	Sterimol/B2: 2.18674	Sterimol/B3: 3.23068
Sterimol/B4: 4.67262	Sterimol/L: 15.4805

Surface and Volume Properties
Accessible surface: 465.966	Positive charged surface: 249.343	Negative charged surface: 211.087	Volume: 235.375
Hydrophobic surface: 449.512	Hydrophilic surface: 16.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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.