MMsINC Database Search


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MMsINC code: MMs00823863

Type: Tautomer
Formula: C₁₃H₁₇N₂S+

SMILES:

s1c2c([n+](CC)c1\C=C\N(C)C)cccc2

InChI:

InChI=1/C13H17N2S/c1-4-15-11-7-5-6-8-12(11)16-13(15)9-10-14(2)3/h5-10H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6277 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -2.24266	SlogP: 3.0074	Reactive groups: 0

Topological Properties
Globularity: 0.0330987	Sterimol/B1: 2.08355	Sterimol/B2: 2.55089	Sterimol/B3: 3.4251
Sterimol/B4: 7.33517	Sterimol/L: 14.2052

Surface and Volume Properties
Accessible surface: 462.005	Positive charged surface: 319.157	Negative charged surface: 142.848	Volume: 242
Hydrophobic surface: 421.171	Hydrophilic surface: 40.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

Parent related molecule:

MMs00823862
CHEMBRIDGE-ZINC04996302