MMsINC Database Search


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MMsINC code: MMs00273261

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C13H17NO4S/c1-10-5-6-11(13(15)16)9-12(10)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7728 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.18246	SlogP: 1.86782	Reactive groups: 0

Topological Properties
Globularity: 0.0887958	Sterimol/B1: 2.4906	Sterimol/B2: 3.37492	Sterimol/B3: 4.06353
Sterimol/B4: 6.6415	Sterimol/L: 14.3089

Surface and Volume Properties
Accessible surface: 467.093	Positive charged surface: 286.122	Negative charged surface: 180.971	Volume: 250
Hydrophobic surface: 321.086	Hydrophilic surface: 146.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00273262
ASINEX-ZINC02493342