MMsINC Database Search


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MMsINC code: MMs01037278

Type: Neutral
Formula: C₁₈H₁₈N₂S

SMILES:

s1cc(nc1-c1ncccc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C18H18N2S/c1-2-3-6-14-8-10-15(11-9-14)17-13-21-18(20-17)16-7-4-5-12-19-16/h4-5,7-13H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0956 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -6.06559	SlogP: 5.21467	Reactive groups: 0

Topological Properties
Globularity: 0.0264418	Sterimol/B1: 2.1927	Sterimol/B2: 3.65609	Sterimol/B3: 4.54129
Sterimol/B4: 5.96633	Sterimol/L: 19.0896

Surface and Volume Properties
Accessible surface: 568.519	Positive charged surface: 343.262	Negative charged surface: 225.257	Volume: 299.5
Hydrophobic surface: 514.643	Hydrophilic surface: 53.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.