MMsINC Database Search


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MMsINC code: MMs01440795

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C14H19NO4S/c1-10-7-8-12(9-13(10)14(16)17)20(18,19)15-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6357 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -3.39777	SlogP: 0.96952	Reactive groups: 0

Topological Properties
Globularity: 0.15554	Sterimol/B1: 2.77121	Sterimol/B2: 2.97553	Sterimol/B3: 4.72698
Sterimol/B4: 6.75825	Sterimol/L: 13.5203

Surface and Volume Properties
Accessible surface: 493.099	Positive charged surface: 285.173	Negative charged surface: 207.927	Volume: 270.375
Hydrophobic surface: 340.115	Hydrophilic surface: 152.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01440794
ENAMINE-ZINC03436146