MMsINC Database Search


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MMsINC code: MMs00617242

Type: Neutral
Formula: C₁₉H₁₉N₂S+

SMILES:

S1CCC[n+]2c1n(cc2-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C19H19N2S/c1-15-8-10-16(11-9-15)18-14-21(17-6-3-2-4-7-17)19-20(18)12-5-13-22-19/h2-4,6-11,14H,5,12-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3013 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -6.41944	SlogP: 4.50242	Reactive groups: 0

Topological Properties
Globularity: 0.0424266	Sterimol/B1: 2.90472	Sterimol/B2: 3.3917	Sterimol/B3: 3.57683
Sterimol/B4: 7.50434	Sterimol/L: 16.1236

Surface and Volume Properties
Accessible surface: 559.193	Positive charged surface: 353.468	Negative charged surface: 205.726	Volume: 308.375
Hydrophobic surface: 500.329	Hydrophilic surface: 58.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.