MMsINC Database Search


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MMsINC code: MMs03082326

Type: Ionized
Formula: C₁₃H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(NC(CCCC[NH3+])C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C13H21N3O3S/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.40785 kcal/mol

Physical Properties
Molecular Weight: 300.403 g/mol	logS: -2.24762	SlogP: -0.46058	Reactive groups: 0

Topological Properties
Globularity: 0.151748	Sterimol/B1: 2.03414	Sterimol/B2: 2.91783	Sterimol/B3: 4.8642
Sterimol/B4: 10.7586	Sterimol/L: 11.8554

Surface and Volume Properties
Accessible surface: 536.503	Positive charged surface: 374.871	Negative charged surface: 161.632	Volume: 283.375
Hydrophobic surface: 298.893	Hydrophilic surface: 237.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03082325
PUBCHEM-ZINC03874369