MMsINC Database Search


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MMsINC code: MMs00045206

Type: Neutral
Formula: C₁₂H₈N₂OS

SMILES:

S=C=Nc1ccc(Oc2ccccc2)nc1

InChI:

InChI=1/C12H8N2OS/c16-9-14-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4825 kcal/mol

Physical Properties
Molecular Weight: 228.275 g/mol	logS: -3.4043	SlogP: 3.6082	Reactive groups: 1

Topological Properties
Globularity: 0.098317	Sterimol/B1: 3.40062	Sterimol/B2: 3.52875	Sterimol/B3: 4.83091
Sterimol/B4: 5.31232	Sterimol/L: 13.0082

Surface and Volume Properties
Accessible surface: 440.139	Positive charged surface: 222.458	Negative charged surface: 217.681	Volume: 209.75
Hydrophobic surface: 315.92	Hydrophilic surface: 124.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.