MMsINC Database Search


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MMsINC code: MMs03847439

Type: Neutral
Formula: C₂₂H₂₃N₂OS+

SMILES:

S\1c2c(N(C)/C/1=C\c1[n+](c3c(cc(OCC)cc3)cc1)CC)cccc2

InChI:

InChI=1/C22H23N2OS/c1-4-24-17(11-10-16-14-18(25-5-2)12-13-19(16)24)15-22-23(3)20-8-6-7-9-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.268 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -5.59793	SlogP: 5.3528	Reactive groups: 0

Topological Properties
Globularity: 0.117511	Sterimol/B1: 2.26025	Sterimol/B2: 2.5134	Sterimol/B3: 6.98052
Sterimol/B4: 7.96808	Sterimol/L: 18.272

Surface and Volume Properties
Accessible surface: 617.416	Positive charged surface: 383.91	Negative charged surface: 229.787	Volume: 358.375
Hydrophobic surface: 512.104	Hydrophilic surface: 105.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.