MMsINC Database Search


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

MMsINC code: MMs00116407

Type: Tautomer
Formula: C₁₅H₁₅N₂S+

SMILES:

S(CC)C=1C=Cc2[nH+]c(cn2C=1)-c1ccccc1

InChI:

InChI=1/C15H14N2S/c1-2-18-13-8-9-15-16-14(11-17(15)10-13)12-6-4-3-5-7-12/h3-11H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3887 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -4.37115	SlogP: 3.5475	Reactive groups: 0

Topological Properties
Globularity: 0.0329709	Sterimol/B1: 2.46588	Sterimol/B2: 3.03464	Sterimol/B3: 3.89485
Sterimol/B4: 5.24167	Sterimol/L: 17.0764

Surface and Volume Properties
Accessible surface: 507.891	Positive charged surface: 332.764	Negative charged surface: 175.127	Volume: 257.625
Hydrophobic surface: 385.412	Hydrophilic surface: 122.479

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:

Parent related molecule:

MMs00116406
ASINEX-ZINC00312589