MMsINC Database Search


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MMsINC code: MMs03551980

Type: Neutral
Formula: C₂₁H₂₁N₂OS+

SMILES:

s1cccc1-c1[n+](c2c([nH]1)cccc2)CCCOc1ccc(cc1)C

InChI:

InChI=1/C21H20N2OS/c1-16-9-11-17(12-10-16)24-14-5-13-23-19-7-3-2-6-18(19)22-21(23)20-8-4-15-25-20/h2-4,6-12,15H,5,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9383 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -6.50282	SlogP: 5.22782	Reactive groups: 0

Topological Properties
Globularity: 0.0548994	Sterimol/B1: 3.4166	Sterimol/B2: 4.37912	Sterimol/B3: 5.70589
Sterimol/B4: 7.24431	Sterimol/L: 17.6572

Surface and Volume Properties
Accessible surface: 635.411	Positive charged surface: 371.438	Negative charged surface: 263.973	Volume: 346.375
Hydrophobic surface: 581.276	Hydrophilic surface: 54.135

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

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Ions/Tautomers related molecules: no related molecules available.