MMsINC Database Search


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

MMsINC code: MMs03251091

Type: Neutral
Formula: C₁₃H₁₃N₂S+

SMILES:

S=C(Nc1ccc[n+](c1)C)c1ccccc1

InChI:

InChI=1/C13H12N2S/c1-15-9-5-8-12(10-15)14-13(16)11-6-3-2-4-7-11/h2-10H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.461 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -3.20131	SlogP: 2.6579	Reactive groups: 0

Topological Properties
Globularity: 0.0140132	Sterimol/B1: 2.58894	Sterimol/B2: 2.6769	Sterimol/B3: 3.25538
Sterimol/B4: 5.8651	Sterimol/L: 14.5359

Surface and Volume Properties
Accessible surface: 449.762	Positive charged surface: 294.068	Negative charged surface: 155.694	Volume: 230
Hydrophobic surface: 329.634	Hydrophilic surface: 120.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.