MMsINC Database Search


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MMsINC code: MMs01243999

Type: Neutral
Formula: C₁₂H₁₅NS

SMILES:

S1c2c(NC(=CC1(C)C)C)cccc2

InChI:

InChI=1/C12H15NS/c1-9-8-12(2,3)14-11-7-5-4-6-10(11)13-9/h4-8,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.915 kcal/mol

Physical Properties
Molecular Weight: 205.325 g/mol	logS: -3.58473	SlogP: 3.8866	Reactive groups: 0

Topological Properties
Globularity: 0.135699	Sterimol/B1: 2.17484	Sterimol/B2: 3.15261	Sterimol/B3: 3.88053
Sterimol/B4: 7.10875	Sterimol/L: 11.033

Surface and Volume Properties
Accessible surface: 407.954	Positive charged surface: 253.356	Negative charged surface: 154.597	Volume: 210.75
Hydrophobic surface: 323.766	Hydrophilic surface: 84.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.