MMsINC Database Search


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MMsINC code: MMs00731949

Type: Neutral
Formula: C₁₄H₁₃N₂S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C14H12N2S/c1-17-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.363 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -5.48725	SlogP: 3.3709	Reactive groups: 0

Topological Properties
Globularity: 0.017902	Sterimol/B1: 2.4672	Sterimol/B2: 3.21712	Sterimol/B3: 3.48428
Sterimol/B4: 4.71021	Sterimol/L: 16.1867

Surface and Volume Properties
Accessible surface: 467.41	Positive charged surface: 269.064	Negative charged surface: 198.346	Volume: 238.25
Hydrophobic surface: 361.741	Hydrophilic surface: 105.669

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

MMs00731950
CHEMBRIDGE-ZINC02876238