MMsINC Database Search


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MMsINC code: MMs00309678

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C17H17NO5S/c1-23-16-9-8-13(11-14(16)17(19)20)24(21,22)18-10-4-6-12-5-2-3-7-15(12)18/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7747 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -3.52772	SlogP: 2.53487	Reactive groups: 0

Topological Properties
Globularity: 0.102039	Sterimol/B1: 2.30229	Sterimol/B2: 3.50661	Sterimol/B3: 5.63727
Sterimol/B4: 6.63873	Sterimol/L: 14.4487

Surface and Volume Properties
Accessible surface: 536.571	Positive charged surface: 341.281	Negative charged surface: 195.289	Volume: 301.625
Hydrophobic surface: 395.476	Hydrophilic surface: 141.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00309679
ASINEX-ZINC04135270