MMsINC Database Search


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MMsINC code: MMs01531123

Type: Ionized
Formula: C₁₃H₂₁N₂O₄S+

SMILES:

S(=O)(=O)(NCCC[NH+](C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C13H20N2O4S/c1-15(2)7-3-6-14-20(16,17)11-4-5-12-13(10-11)19-9-8-18-12/h4-5,10,14H,3,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2576 kcal/mol

Physical Properties
Molecular Weight: 301.387 g/mol	logS: -1.54773	SlogP: -0.7293	Reactive groups: 0

Topological Properties
Globularity: 0.0747284	Sterimol/B1: 2.16099	Sterimol/B2: 4.64007	Sterimol/B3: 5.68491
Sterimol/B4: 6.16552	Sterimol/L: 15.2012

Surface and Volume Properties
Accessible surface: 544.854	Positive charged surface: 412.656	Negative charged surface: 132.199	Volume: 278.25
Hydrophobic surface: 377.805	Hydrophilic surface: 167.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01531122
ENAMINE-ZINC04071386