MMsINC Database Search


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MMsINC code: MMs00105219

Type: Neutral
Formula: C₉H₁₁N₂S+

SMILES:

Sc1[nH+]c2cc(ccc2n1C)C

InChI:

InChI=1/C9H10N2S/c1-6-3-4-8-7(5-6)10-9(12)11(8)2/h3-5H,1-2H3,(H,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.021 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -3.76784	SlogP: 1.94872	Reactive groups: 0

Topological Properties
Globularity: 0.028692	Sterimol/B1: 2.33026	Sterimol/B2: 2.5467	Sterimol/B3: 3.84744
Sterimol/B4: 4.23357	Sterimol/L: 11.6344

Surface and Volume Properties
Accessible surface: 376.847	Positive charged surface: 245.183	Negative charged surface: 131.663	Volume: 177.875
Hydrophobic surface: 252.01	Hydrophilic surface: 124.837

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

MMs00105220
ASINEX-ZINC00273334