MMsINC Database Search


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MMsINC code: MMs00427421

Type: Tautomer
Formula: C₁₂H₁₄N₂S

SMILES:

s1ccc(C)c1CNCc1ncccc1

InChI:

InChI=1/C12H14N2S/c1-10-5-7-15-12(10)9-13-8-11-4-2-3-6-14-11/h2-7,13H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5952 kcal/mol

Physical Properties
Molecular Weight: 218.324 g/mol	logS: -1.7552	SlogP: 3.27412	Reactive groups: 0

Topological Properties
Globularity: 0.112547	Sterimol/B1: 2.27712	Sterimol/B2: 3.17294	Sterimol/B3: 3.80016
Sterimol/B4: 6.1045	Sterimol/L: 13.4621

Surface and Volume Properties
Accessible surface: 457.879	Positive charged surface: 273.117	Negative charged surface: 184.762	Volume: 220.875
Hydrophobic surface: 423.27	Hydrophilic surface: 34.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00427420
ASINEX-ZINC04998076