MMsINC Database Search


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MMsINC code: MMs00608607

Type: Neutral
Formula: C₁₃H₁₈N₂S

SMILES:

S1C(CN=C1Nc1cccc(C)c1C)(C)C

InChI:

InChI=1/C13H18N2S/c1-9-6-5-7-11(10(9)2)15-12-14-8-13(3,4)16-12/h5-7H,8H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3233 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -4.16723	SlogP: 3.59674	Reactive groups: 0

Topological Properties
Globularity: 0.0532518	Sterimol/B1: 3.4306	Sterimol/B2: 3.69414	Sterimol/B3: 3.91947
Sterimol/B4: 4.84714	Sterimol/L: 13.8524

Surface and Volume Properties
Accessible surface: 462.25	Positive charged surface: 292.585	Negative charged surface: 169.665	Volume: 240.25
Hydrophobic surface: 368.746	Hydrophilic surface: 93.504

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.