MMsINC Database Search


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MMsINC code: MMs00290842

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H17NO4S/c15-13(16)11-5-7-12(8-6-11)19(17,18)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6399 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.48421	SlogP: 0.6148	Reactive groups: 0

Topological Properties
Globularity: 0.126733	Sterimol/B1: 2.57718	Sterimol/B2: 3.30846	Sterimol/B3: 4.77538
Sterimol/B4: 5.37598	Sterimol/L: 13.8099

Surface and Volume Properties
Accessible surface: 473.055	Positive charged surface: 264.335	Negative charged surface: 208.719	Volume: 251.875
Hydrophobic surface: 322.841	Hydrophilic surface: 150.214

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

search links for this molecule:

Parent related molecule:

MMs00290841
ASINEX-ZINC03866131