MMsINC Database Search


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MMsINC code: MMs00517955

Type: Ionized
Formula: C₁₆H₁₉N₂O₂S+

SMILES:

S(=O)(=O)(NCC1[NH2+]CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C16H18N2O2S/c19-21(20,14-7-2-1-3-8-14)18-12-16-15-9-5-4-6-13(15)10-11-17-16/h1-9,16-18H,10-12H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5766 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.91718	SlogP: 0.92117	Reactive groups: 0

Topological Properties
Globularity: 0.188137	Sterimol/B1: 3.14349	Sterimol/B2: 3.19643	Sterimol/B3: 4.61487
Sterimol/B4: 6.6182	Sterimol/L: 13.0144

Surface and Volume Properties
Accessible surface: 520.89	Positive charged surface: 314.496	Negative charged surface: 206.395	Volume: 288.625
Hydrophobic surface: 428.041	Hydrophilic surface: 92.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00517954
CHEMBLOCK-ZINC01238609