MMsINC Database Search


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MMsINC code: MMs00214409

Type: Neutral
Formula: C₂₂H₂₃N₂OS+

SMILES:

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

InChI:

InChI=1/C22H23N2OS/c1-3-23-18(10-9-17-14-16(2)8-11-19(17)23)15-22-24(12-13-25)20-6-4-5-7-21(20)26-22/h4-11,14-15,25H,3,12-13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.999 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -5.49172	SlogP: 4.62502	Reactive groups: 0

Topological Properties
Globularity: 0.113799	Sterimol/B1: 2.17602	Sterimol/B2: 2.94689	Sterimol/B3: 6.70289
Sterimol/B4: 6.73093	Sterimol/L: 17.7134

Surface and Volume Properties
Accessible surface: 613.777	Positive charged surface: 396.823	Negative charged surface: 212.054	Volume: 361.375
Hydrophobic surface: 503.079	Hydrophilic surface: 110.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.