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MMsINC code: MMs01453131

Type: Neutral
Formula: C₁₆H₁₅NO₅S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(O)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H15NO5S/c1-11(18)13-6-8-15(9-7-13)23(21,22)17-10-12-2-4-14(5-3-12)16(19)20/h2-9,17H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9927 kcal/mol

Physical Properties
Molecular Weight: 333.364 g/mol	logS: -3.27243	SlogP: 2.3323	Reactive groups: 0

Topological Properties
Globularity: 0.0732752	Sterimol/B1: 2.44629	Sterimol/B2: 2.44881	Sterimol/B3: 4.82717
Sterimol/B4: 6.89875	Sterimol/L: 17.8535

Surface and Volume Properties
Accessible surface: 564.683	Positive charged surface: 286.867	Negative charged surface: 277.816	Volume: 291.5
Hydrophobic surface: 341.936	Hydrophilic surface: 222.747

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

MMs01453132
ENAMINE-ZINC03454498