MMsINC Database Search


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MMsINC code: MMs00877998

Type: Ionized
Formula: C₁₉H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(NCC[NH+](Cc1ccccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H21N3O2S/c1-22(15-16-7-3-2-4-8-16)14-13-21-25(23,24)18-11-5-9-17-10-6-12-20-19(17)18/h2-12,21H,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8423 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -3.4528	SlogP: 1.4944	Reactive groups: 0

Topological Properties
Globularity: 0.113572	Sterimol/B1: 2.54379	Sterimol/B2: 4.94648	Sterimol/B3: 5.69793
Sterimol/B4: 5.80502	Sterimol/L: 16.2711

Surface and Volume Properties
Accessible surface: 611.789	Positive charged surface: 373.807	Negative charged surface: 233.092	Volume: 344
Hydrophobic surface: 490.888	Hydrophilic surface: 120.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00877997
CHEMDIV-ZINC02465305