MMsINC Database Search


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MMsINC code: MMs00604156

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S=C(Nc1ccccc1C)N1CCCC1

InChI:

InChI=1/C12H16N2S/c1-10-6-2-3-7-11(10)13-12(15)14-8-4-5-9-14/h2-3,6-7H,4-5,8-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2427 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.48863	SlogP: 2.78762	Reactive groups: 0

Topological Properties
Globularity: 0.0614979	Sterimol/B1: 2.06318	Sterimol/B2: 3.15357	Sterimol/B3: 3.65927
Sterimol/B4: 6.55178	Sterimol/L: 13.4498

Surface and Volume Properties
Accessible surface: 443.086	Positive charged surface: 287.582	Negative charged surface: 155.504	Volume: 225.75
Hydrophobic surface: 386.757	Hydrophilic surface: 56.329

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.