MMsINC Database Search


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MMsINC code: MMs01352542

Type: Neutral
Formula: C₁₉H₁₉N₂S+

SMILES:

S1CCn2cc([n+](c12)-c1ccccc1C)-c1ccc(cc1)C

InChI:

InChI=1/C19H19N2S/c1-14-7-9-16(10-8-14)18-13-20-11-12-22-19(20)21(18)17-6-4-3-5-15(17)2/h3-10,13H,11-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.196 kcal/mol

Physical Properties
Molecular Weight: 307.441 g/mol	logS: -6.37814	SlogP: 4.42074	Reactive groups: 0

Topological Properties
Globularity: 0.139506	Sterimol/B1: 3.55088	Sterimol/B2: 4.16028	Sterimol/B3: 4.31223
Sterimol/B4: 7.71588	Sterimol/L: 14.4121

Surface and Volume Properties
Accessible surface: 544.849	Positive charged surface: 355.524	Negative charged surface: 189.325	Volume: 308.5
Hydrophobic surface: 476.058	Hydrophilic surface: 68.791

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.