MMsINC Database Search


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MMsINC code: MMs00080667

Type: Neutral
Formula: C₁₁H₉N₂S+

SMILES:

s1cccc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C11H8N2S/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6339 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -4.0884	SlogP: 2.7105	Reactive groups: 0

Topological Properties
Globularity: 2.0427e-07	Sterimol/B1: 2.18181	Sterimol/B2: 2.18819	Sterimol/B3: 3.34695
Sterimol/B4: 4.68074	Sterimol/L: 13.1344

Surface and Volume Properties
Accessible surface: 395.18	Positive charged surface: 212.039	Negative charged surface: 183.141	Volume: 191.25
Hydrophobic surface: 330.174	Hydrophilic surface: 65.006

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

MMs00080668
ASINEX-ZINC00133515