MMsINC Database Search


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MMsINC code: MMs00514772

Type: Neutral
Formula: C₁₁H₉N₂S+

SMILES:

s1cccc1-c1[nH+]cc2n1C=CC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2483 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -3.22064	SlogP: 2.5282	Reactive groups: 0

Topological Properties
Globularity: 0.0394474	Sterimol/B1: 2.7478	Sterimol/B2: 3.47722	Sterimol/B3: 3.53704
Sterimol/B4: 5.44858	Sterimol/L: 12.2816

Surface and Volume Properties
Accessible surface: 390.786	Positive charged surface: 238.703	Negative charged surface: 152.084	Volume: 191.75
Hydrophobic surface: 314.582	Hydrophilic surface: 76.204

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

MMs00514773
CHEMBLOCK-ZINC01079330