MMsINC Database Search


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MMsINC code: MMs02659337

Type: Neutral
Formula: C₁₃H₁₆N₂S

SMILES:

S1\C(=N\c2ccc(cc2)C)\N(C)C(C)=C1C

InChI:

InChI=1/C13H16N2S/c1-9-5-7-12(8-6-9)14-13-15(4)10(2)11(3)16-13/h5-8H,1-4H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.87 kcal/mol

Physical Properties
Molecular Weight: 232.351 g/mol	logS: -3.30228	SlogP: 3.91252	Reactive groups: 0

Topological Properties
Globularity: 0.0774301	Sterimol/B1: 2.96747	Sterimol/B2: 3.24795	Sterimol/B3: 3.60704
Sterimol/B4: 5.18887	Sterimol/L: 14.1155

Surface and Volume Properties
Accessible surface: 448.122	Positive charged surface: 264.175	Negative charged surface: 183.947	Volume: 234.25
Hydrophobic surface: 381.772	Hydrophilic surface: 66.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.