MMsINC Database Search


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

MMsINC code: MMs02633119

Type: Neutral
Formula: C₁₃H₁₄N₂S

SMILES:

S\1C=C2N(CCC2)/C/1=N\c1ccc(cc1)C

InChI:

InChI=1/C13H14N2S/c1-10-4-6-11(7-5-10)14-13-15-8-2-3-12(15)9-16-13/h4-7,9H,2-3,8H2,1H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6321 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -3.22129	SlogP: 3.66652	Reactive groups: 0

Topological Properties
Globularity: 0.10684	Sterimol/B1: 3.33196	Sterimol/B2: 3.37805	Sterimol/B3: 3.42043
Sterimol/B4: 5.78008	Sterimol/L: 13.1555

Surface and Volume Properties
Accessible surface: 440.26	Positive charged surface: 254.11	Negative charged surface: 186.15	Volume: 227.125
Hydrophobic surface: 366.29	Hydrophilic surface: 73.97

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.