MMsINC Database Search


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MMsINC code: MMs03408801

Type: Neutral
Formula: C₁₉H₂₁NS

SMILES:

S(CCCCCC)c1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C19H21NS/c1-2-3-4-9-14-21-19-15-10-5-7-12-17(15)20-18-13-8-6-11-16(18)19/h5-8,10-13H,2-4,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7762 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -6.91614	SlogP: 6.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0453802	Sterimol/B1: 2.65368	Sterimol/B2: 4.20616	Sterimol/B3: 6.03455
Sterimol/B4: 6.0372	Sterimol/L: 16.0443

Surface and Volume Properties
Accessible surface: 576.453	Positive charged surface: 360.95	Negative charged surface: 207.098	Volume: 306.5
Hydrophobic surface: 502.342	Hydrophilic surface: 74.111

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.