MMsINC Database Search


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MMsINC code: MMs01533361

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C14H19NO4S/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15/h4-5,7-8H,1-3,6,9-11H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.32187 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.22583	SlogP: 0.54367	Reactive groups: 0

Topological Properties
Globularity: 0.104866	Sterimol/B1: 2.43707	Sterimol/B2: 3.84443	Sterimol/B3: 4.53759
Sterimol/B4: 4.85972	Sterimol/L: 15.9798

Surface and Volume Properties
Accessible surface: 505.091	Positive charged surface: 301.178	Negative charged surface: 203.914	Volume: 268.875
Hydrophobic surface: 341.703	Hydrophilic surface: 163.388

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

MMs01533360
ENAMINE-ZINC04204608