MMsINC Database Search


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

MMsINC code: MMs02752102

Type: Neutral
Formula: C₁₄H₁₁NS

SMILES:

S1c2c(N(C1=C)c1ccccc1)cccc2

InChI:

InChI=1/C14H11NS/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)16-11/h2-10H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.989 kcal/mol

Physical Properties
Molecular Weight: 225.315 g/mol	logS: -4.32842	SlogP: 4.4016	Reactive groups: 1

Topological Properties
Globularity: 0.125482	Sterimol/B1: 2.54774	Sterimol/B2: 3.61615	Sterimol/B3: 3.63121
Sterimol/B4: 7.45594	Sterimol/L: 12.3109

Surface and Volume Properties
Accessible surface: 431.171	Positive charged surface: 219.062	Negative charged surface: 212.109	Volume: 225.625
Hydrophobic surface: 350.361	Hydrophilic surface: 80.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.