MMsINC Database Search


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MMsINC code: MMs01724923

Type: Tautomer
Formula: C₁₉H₂₁NS

SMILES:

s1c2c(cc1)C(c1c(CC2)cccc1)=C1CCN(CC1)C

InChI:

InChI=1/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2918 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.48748	SlogP: 4.19143	Reactive groups: 0

Topological Properties
Globularity: 0.224164	Sterimol/B1: 3.22699	Sterimol/B2: 4.13503	Sterimol/B3: 4.71689
Sterimol/B4: 7.26024	Sterimol/L: 12.3982

Surface and Volume Properties
Accessible surface: 518.256	Positive charged surface: 350.178	Negative charged surface: 168.078	Volume: 301.5
Hydrophobic surface: 514.734	Hydrophilic surface: 3.5219999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01724922
FDA-ZINC00001968