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MMsINC code: MMs02404233

Type: Neutral
Formula: C₁₀H₁₃N₂S+

SMILES:

SCc1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C10H12N2S/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4235 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -3.52187	SlogP: 2.29504	Reactive groups: 1

Topological Properties
Globularity: 0.0320186	Sterimol/B1: 2.4058	Sterimol/B2: 2.56666	Sterimol/B3: 3.48278
Sterimol/B4: 5.53275	Sterimol/L: 12.7169

Surface and Volume Properties
Accessible surface: 408.535	Positive charged surface: 264.372	Negative charged surface: 144.163	Volume: 194.625
Hydrophobic surface: 273.67	Hydrophilic surface: 134.865

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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Ions/Tautomers related molecules

MMs02404234
NCID-ZINC04775707