MMsINC Database Search


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MMsINC code: MMs03263814

Type: Ionized
Formula: C₁₅H₂₂NO₅S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])CCOCCCC

InChI:

InChI=1/C15H23NO5S/c1-2-3-9-21-10-11-22(19,20)16-14(15(17)18)12-13-7-5-4-6-8-13/h4-8,14,16H,2-3,9-12H2,1H3,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8828 kcal/mol

Physical Properties
Molecular Weight: 328.409 g/mol	logS: -2.6715	SlogP: 0.08367	Reactive groups: 0

Topological Properties
Globularity: 0.0843444	Sterimol/B1: 3.64884	Sterimol/B2: 4.3899	Sterimol/B3: 4.78428
Sterimol/B4: 5.64885	Sterimol/L: 16.1502

Surface and Volume Properties
Accessible surface: 584.512	Positive charged surface: 359.319	Negative charged surface: 225.193	Volume: 305.375
Hydrophobic surface: 407.385	Hydrophilic surface: 177.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs03263813
PUBCHEM-ZINC05420393