MMsINC Database Search


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MMsINC code: MMs01174969

Type: Tautomer
Formula: C₂₁H₂₃NS

SMILES:

s1ccc(C)c1CNCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23NS/c1-17-13-15-23-21(17)16-22-14-12-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,15,20,22H,12,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5068 kcal/mol

Physical Properties
Molecular Weight: 321.488 g/mol	logS: -4.76612	SlogP: 5.63472	Reactive groups: 0

Topological Properties
Globularity: 0.126863	Sterimol/B1: 3.13037	Sterimol/B2: 4.9939	Sterimol/B3: 5.37094
Sterimol/B4: 5.54486	Sterimol/L: 16.1559

Surface and Volume Properties
Accessible surface: 611.953	Positive charged surface: 345.087	Negative charged surface: 266.867	Volume: 339.5
Hydrophobic surface: 593.808	Hydrophilic surface: 18.145

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

search links for this molecule:

Parent related molecule:

MMs01174968
COMGENEX-ZINC05097190