MMsINC Database Search


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MMsINC code: MMs00853506

Type: Neutral
Formula: C₁₉H₁₈N₂S

SMILES:

S(C)c1cc(Nc2c3CCCc3nc3c2cccc3)ccc1

InChI:

InChI=1/C19H18N2S/c1-22-14-7-4-6-13(12-14)20-19-15-8-2-3-10-17(15)21-18-11-5-9-16(18)19/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.596 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -5.18873	SlogP: 5.18894	Reactive groups: 0

Topological Properties
Globularity: 0.0990017	Sterimol/B1: 3.87651	Sterimol/B2: 3.92397	Sterimol/B3: 5.59304
Sterimol/B4: 6.32628	Sterimol/L: 15.0041

Surface and Volume Properties
Accessible surface: 546.61	Positive charged surface: 325.434	Negative charged surface: 218.677	Volume: 304.875
Hydrophobic surface: 470.961	Hydrophilic surface: 75.649

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.