MMsINC Database Search


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MMsINC code: MMs00109551

Type: Ionized
Formula: C₁₄H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC1CC(CCC1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H19NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h5-8,11-12,15H,2-4,9H2,1H3,(H,16,17)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.33039 kcal/mol

Physical Properties
Molecular Weight: 296.367 g/mol	logS: -2.66547	SlogP: 0.58202	Reactive groups: 0

Topological Properties
Globularity: 0.150514	Sterimol/B1: 3.44992	Sterimol/B2: 4.04981	Sterimol/B3: 4.07244
Sterimol/B4: 6.96873	Sterimol/L: 13.4995

Surface and Volume Properties
Accessible surface: 509.309	Positive charged surface: 287.736	Negative charged surface: 221.573	Volume: 269.875
Hydrophobic surface: 345.769	Hydrophilic surface: 163.54

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

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:

MMs00109550
ASINEX-ZINC00287843