MMsINC Database Search


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MMsINC code: MMs00273189

Type: Tautomer
Formula: C₁₃H₁₅N₂S+

SMILES:

S(C)c1ccc(cc1)CNc1[nH+]cccc1

InChI:

InChI=1/C13H14N2S/c1-16-12-7-5-11(6-8-12)10-15-13-4-2-3-9-14-13/h2-9H,10H2,1H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6389 kcal/mol

Physical Properties
Molecular Weight: 231.343 g/mol	logS: -2.99937	SlogP: 3.1011	Reactive groups: 0

Topological Properties
Globularity: 0.0608071	Sterimol/B1: 2.96741	Sterimol/B2: 3.26615	Sterimol/B3: 3.86215
Sterimol/B4: 4.19927	Sterimol/L: 16.8247

Surface and Volume Properties
Accessible surface: 478.758	Positive charged surface: 299.688	Negative charged surface: 179.07	Volume: 238
Hydrophobic surface: 365.17	Hydrophilic surface: 113.588

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

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Parent related molecule:

MMs00273188
ASINEX-ZINC02489427