MMsINC Database Search


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MMsINC code: MMs00137919

Type: Neutral
Formula: C₁₂H₁₁N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C12H10N2S/c1-14-10-6-3-2-5-9(10)13-12(14)11-7-4-8-15-11/h2-8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5863 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -3.98241	SlogP: 3.0801	Reactive groups: 0

Topological Properties
Globularity: 0.0365777	Sterimol/B1: 2.04347	Sterimol/B2: 2.60372	Sterimol/B3: 3.6549
Sterimol/B4: 6.61188	Sterimol/L: 13.2019

Surface and Volume Properties
Accessible surface: 416.436	Positive charged surface: 245.727	Negative charged surface: 170.709	Volume: 208.75
Hydrophobic surface: 356.554	Hydrophilic surface: 59.882

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

MMs00137920
ASINEX-ZINC00522789