MMsINC Database Search


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MMsINC code: MMs00081947

Type: Neutral
Formula: C₁₅H₁₄N₂S

SMILES:

S=C(Nc1ccccc1)N1CCc2c1cccc2

InChI:

InChI=1/C15H14N2S/c18-15(16-13-7-2-1-3-8-13)17-11-10-12-6-4-5-9-14(12)17/h1-9H,10-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0292 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -4.78351	SlogP: 3.44607	Reactive groups: 0

Topological Properties
Globularity: 0.202932	Sterimol/B1: 3.08645	Sterimol/B2: 4.791	Sterimol/B3: 5.07693
Sterimol/B4: 6.45188	Sterimol/L: 11.872

Surface and Volume Properties
Accessible surface: 452.643	Positive charged surface: 255.764	Negative charged surface: 196.879	Volume: 247.75
Hydrophobic surface: 369.982	Hydrophilic surface: 82.661

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.