MMsINC Database Search


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MMsINC code: MMs01227933

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(C(O)=O)c(cc1)C

InChI:

InChI=1/C16H17NO5S/c1-3-22-13-7-5-12(6-8-13)17-23(20,21)14-9-4-11(2)15(10-14)16(18)19/h4-10,17H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1781 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.86763	SlogP: 2.89272	Reactive groups: 0

Topological Properties
Globularity: 0.115297	Sterimol/B1: 3.41663	Sterimol/B2: 3.94589	Sterimol/B3: 4.56384
Sterimol/B4: 7.00714	Sterimol/L: 15.6173

Surface and Volume Properties
Accessible surface: 560.315	Positive charged surface: 331.585	Negative charged surface: 228.729	Volume: 295.625
Hydrophobic surface: 365.141	Hydrophilic surface: 195.174

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01227934
ENAMINE-ZINC00267738