MMsINC Database Search


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MMsINC code: MMs01681410

Type: Neutral
Formula: C₁₂H₁₂N₂S

SMILES:

S(C)c1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C12H12N2S/c1-9-8-11(14-12(13-9)15-2)10-6-4-3-5-7-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.442 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -4.61945	SlogP: 3.17392	Reactive groups: 0

Topological Properties
Globularity: 0.0114094	Sterimol/B1: 2.22091	Sterimol/B2: 2.37349	Sterimol/B3: 2.51207
Sterimol/B4: 7.2883	Sterimol/L: 13.75

Surface and Volume Properties
Accessible surface: 439.606	Positive charged surface: 236.03	Negative charged surface: 197.984	Volume: 215.125
Hydrophobic surface: 369.253	Hydrophilic surface: 70.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.