MMsINC Database Search


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

MMsINC code: MMs02127448

Type: Neutral
Formula: C₁₂H₁₇N₂S+

SMILES:

S1CC[N+](C)=C1Nc1ccc(cc1C)C

InChI:

InChI=1/C12H16N2S/c1-9-4-5-11(10(2)8-9)13-12-14(3)6-7-15-12/h4-5,8H,6-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4968 kcal/mol

Physical Properties
Molecular Weight: 221.348 g/mol	logS: -3.38243	SlogP: 2.46044	Reactive groups: 0

Topological Properties
Globularity: 0.0588853	Sterimol/B1: 2.99079	Sterimol/B2: 3.12274	Sterimol/B3: 3.71497
Sterimol/B4: 5.96121	Sterimol/L: 12.9893

Surface and Volume Properties
Accessible surface: 448.87	Positive charged surface: 324.181	Negative charged surface: 124.689	Volume: 226.625
Hydrophobic surface: 370.247	Hydrophilic surface: 78.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.