MMsINC Database Search


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MMsINC code: MMs03483593

Type: Neutral
Formula: C₂₂H₂₀N₃OS+

SMILES:

s1c(ccc1C(=O)N1CCc2c(C1)cccc2)-c1[n+](c2c([nH]1)cccc2)C

InChI:

InChI=1/C22H19N3OS/c1-24-18-9-5-4-8-17(18)23-21(24)19-10-11-20(27-19)22(26)25-13-12-15-6-2-3-7-16(15)14-25/h2-11H,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.548 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -6.12724	SlogP: 4.54497	Reactive groups: 0

Topological Properties
Globularity: 0.0876779	Sterimol/B1: 2.17382	Sterimol/B2: 4.60901	Sterimol/B3: 6.17074
Sterimol/B4: 6.42038	Sterimol/L: 17.497

Surface and Volume Properties
Accessible surface: 624.183	Positive charged surface: 395.426	Negative charged surface: 228.757	Volume: 354.625
Hydrophobic surface: 525.898	Hydrophilic surface: 98.285

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.