MMsINC Database Search


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MMsINC code: MMs02389176

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S(CCCC)C(Nc1ccccc1)=N

InChI:

InChI=1/C11H16N2S/c1-2-3-9-14-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1138 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -3.87977	SlogP: 3.56657	Reactive groups: 0

Topological Properties
Globularity: 0.0461355	Sterimol/B1: 1.307	Sterimol/B2: 2.51361	Sterimol/B3: 3.36852
Sterimol/B4: 7.88347	Sterimol/L: 14.7073

Surface and Volume Properties
Accessible surface: 449.67	Positive charged surface: 303.199	Negative charged surface: 146.471	Volume: 216.25
Hydrophobic surface: 337.457	Hydrophilic surface: 112.213

Pharmacophoric Properties
Hydrogen bond donors: 2	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.