MMsINC Database Search


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MMsINC code: MMs01323948

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H15NO5S/c1-2-21-13-7-5-12(6-8-13)16-22(19,20)14-9-3-11(4-10-14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2239 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.39371	SlogP: 2.5843	Reactive groups: 0

Topological Properties
Globularity: 0.115164	Sterimol/B1: 3.64214	Sterimol/B2: 3.96563	Sterimol/B3: 4.26198
Sterimol/B4: 7.23319	Sterimol/L: 14.7709

Surface and Volume Properties
Accessible surface: 534.209	Positive charged surface: 306.843	Negative charged surface: 227.366	Volume: 279.25
Hydrophobic surface: 327.606	Hydrophilic surface: 206.603

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

MMs01323949
ENAMINE-ZINC03239580