MMsINC Database Search


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MMsINC code: MMs00598162

Type: Neutral
Formula: C₁₃H₁₆N₂S

SMILES:

S=C1NC(C=C(N1c1ccccc1)C)(C)C

InChI:

InChI=1/C13H16N2S/c1-10-9-13(2,3)14-12(16)15(10)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4376 kcal/mol

Physical Properties
Molecular Weight: 232.351 g/mol	logS: -4.15777	SlogP: 3.0635	Reactive groups: 0

Topological Properties
Globularity: 0.166158	Sterimol/B1: 2.35507	Sterimol/B2: 3.61911	Sterimol/B3: 3.62776
Sterimol/B4: 7.4511	Sterimol/L: 12.5439

Surface and Volume Properties
Accessible surface: 446.721	Positive charged surface: 265.183	Negative charged surface: 181.538	Volume: 236.75
Hydrophobic surface: 329.848	Hydrophilic surface: 116.873

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.