MMsINC Database Search


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MMsINC code: MMs03761267

Type: Neutral
Formula: C₁₂H₁₂N₂OS

SMILES:

S(Cc1ccccc1OC)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6385 kcal/mol

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

Topological Properties
Globularity: 0.0604859	Sterimol/B1: 2.43234	Sterimol/B2: 3.42727	Sterimol/B3: 3.6283
Sterimol/B4: 7.38894	Sterimol/L: 14.2592

Surface and Volume Properties
Accessible surface: 459.634	Positive charged surface: 319.369	Negative charged surface: 140.265	Volume: 224.5
Hydrophobic surface: 393.245	Hydrophilic surface: 66.389

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.