MMsINC Database Search


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MMsINC code: MMs02667609

Type: Ionized
Formula: C₁₃H₂₁N₂O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C13H20N2O3S/c1-3-18-12-4-6-13(7-5-12)19(16,17)15-10-8-14(2)9-11-15/h4-7H,3,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1439 kcal/mol

Physical Properties
Molecular Weight: 285.388 g/mol	logS: -1.69837	SlogP: -0.3957	Reactive groups: 0

Topological Properties
Globularity: 0.117464	Sterimol/B1: 2.83662	Sterimol/B2: 3.38602	Sterimol/B3: 4.27473
Sterimol/B4: 6.78175	Sterimol/L: 15.5258

Surface and Volume Properties
Accessible surface: 516.043	Positive charged surface: 379.893	Negative charged surface: 136.149	Volume: 270.875
Hydrophobic surface: 378.636	Hydrophilic surface: 137.407

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02667608
PUBCHEM-ZINC00380239