MMsINC Database Search


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MMsINC code: MMs03761165

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

S(Cc1cc(OC)ccc1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1132 kcal/mol

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

Topological Properties
Globularity: 0.0459925	Sterimol/B1: 2.43082	Sterimol/B2: 3.34402	Sterimol/B3: 3.67501
Sterimol/B4: 5.67698	Sterimol/L: 15.4515

Surface and Volume Properties
Accessible surface: 461.848	Positive charged surface: 319.839	Negative charged surface: 142.009	Volume: 224.125
Hydrophobic surface: 386.281	Hydrophilic surface: 75.567

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.