MMsINC Database Search


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MMsINC code: MMs03621464

Type: Ionized
Formula: C₁₃H₂₁N₂O₄S+

SMILES:

S(=O)(=O)(N(CC[NH+](C)C)C)c1cc2OCCOc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1295 kcal/mol

Physical Properties
Molecular Weight: 301.387 g/mol	logS: -1.42154	SlogP: -0.7772	Reactive groups: 0

Topological Properties
Globularity: 0.14847	Sterimol/B1: 3.04801	Sterimol/B2: 3.46286	Sterimol/B3: 4.40792
Sterimol/B4: 8.06015	Sterimol/L: 12.5662

Surface and Volume Properties
Accessible surface: 494.804	Positive charged surface: 381.773	Negative charged surface: 113.03	Volume: 282
Hydrophobic surface: 359.725	Hydrophilic surface: 135.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03621463
PUBCHEM-ZINC06226429