MMsINC Database Search


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

MMsINC code: MMs01622715

Type: Neutral
Formula: C₁₂H₁₄N₂S

SMILES:

S=C(NCC=C)N1CCc2c1cccc2

InChI:

InChI=1/C12H14N2S/c1-2-8-13-12(15)14-9-7-10-5-3-4-6-11(10)14/h2-6H,1,7-9H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7924 kcal/mol

Physical Properties
Molecular Weight: 218.324 g/mol	logS: -3.45588	SlogP: 2.10957	Reactive groups: 0

Topological Properties
Globularity: 0.0310796	Sterimol/B1: 2.2352	Sterimol/B2: 3.42986	Sterimol/B3: 4.26144
Sterimol/B4: 4.47177	Sterimol/L: 14.5847

Surface and Volume Properties
Accessible surface: 441.27	Positive charged surface: 261.225	Negative charged surface: 180.045	Volume: 217.125
Hydrophobic surface: 321.442	Hydrophilic surface: 119.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.