MMsINC Database Search


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MMsINC code: MMs00120591

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

S(Cc1ccc(OC)cc1)c1ncccn1

InChI:

InChI=1/C12H12N2OS/c1-15-11-5-3-10(4-6-11)9-16-12-13-7-2-8-14-12/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9573 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -3.72916	SlogP: 3.0439	Reactive groups: 0

Topological Properties
Globularity: 0.0446436	Sterimol/B1: 2.60699	Sterimol/B2: 3.24751	Sterimol/B3: 3.75969
Sterimol/B4: 4.71329	Sterimol/L: 16.4257

Surface and Volume Properties
Accessible surface: 465.192	Positive charged surface: 319.681	Negative charged surface: 145.511	Volume: 222.5
Hydrophobic surface: 387.257	Hydrophilic surface: 77.935

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.