MMsINC Database Search


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MMsINC code: MMs02690178

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S(c1ncccc1N)c1ccc(cc1)C

InChI:

InChI=1/C12H12N2S/c1-9-4-6-10(7-5-9)15-12-11(13)3-2-8-14-12/h2-8H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6998 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -3.47806	SlogP: 3.12342	Reactive groups: 0

Topological Properties
Globularity: 0.0869762	Sterimol/B1: 3.57331	Sterimol/B2: 3.70852	Sterimol/B3: 3.84649
Sterimol/B4: 4.51761	Sterimol/L: 13.5544

Surface and Volume Properties
Accessible surface: 440.009	Positive charged surface: 276.023	Negative charged surface: 163.986	Volume: 213.625
Hydrophobic surface: 351.774	Hydrophilic surface: 88.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.