MMsINC Database Search


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MMsINC code: MMs02162650

Type: Neutral
Formula: C₁₂H₁₅N₂S+

SMILES:

s1c(nc(C)c1C[NH2+]C)-c1ccccc1

InChI:

InChI=1/C12H14N2S/c1-9-11(8-13-2)15-12(14-9)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6367 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -3.12259	SlogP: 2.07812	Reactive groups: 0

Topological Properties
Globularity: 0.0290056	Sterimol/B1: 2.28467	Sterimol/B2: 2.83056	Sterimol/B3: 2.9504
Sterimol/B4: 6.83238	Sterimol/L: 14.7201

Surface and Volume Properties
Accessible surface: 452.571	Positive charged surface: 306.207	Negative charged surface: 146.364	Volume: 226.375
Hydrophobic surface: 380.336	Hydrophilic surface: 72.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs02162651
MAYBRIDGE-ZINC04271708