MMsINC Database Search


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MMsINC code: MMs02145385

Type: Neutral
Formula: C₁₃H₁₆N₂S

SMILES:

S1\C(\NC(C)(C)C1=C)=N/c1ccc(cc1)C

InChI:

InChI=1/C13H16N2S/c1-9-5-7-11(8-6-9)14-12-15-13(3,4)10(2)16-12/h5-8H,2H2,1,3-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4207 kcal/mol

Physical Properties
Molecular Weight: 232.351 g/mol	logS: -3.97283	SlogP: 3.61122	Reactive groups: 0

Topological Properties
Globularity: 0.0657802	Sterimol/B1: 3.18585	Sterimol/B2: 3.7655	Sterimol/B3: 3.76661
Sterimol/B4: 4.91516	Sterimol/L: 13.7756

Surface and Volume Properties
Accessible surface: 469.715	Positive charged surface: 272.95	Negative charged surface: 196.765	Volume: 237.375
Hydrophobic surface: 336.501	Hydrophilic surface: 133.214

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.