MMsINC Database Search


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MMsINC code: MMs02664337

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(OC)=O)c(O)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7999 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.54042	SlogP: 2.28802	Reactive groups: 0

Topological Properties
Globularity: 0.223343	Sterimol/B1: 2.52898	Sterimol/B2: 2.9673	Sterimol/B3: 5.5815
Sterimol/B4: 7.6296	Sterimol/L: 13.5418

Surface and Volume Properties
Accessible surface: 541.846	Positive charged surface: 331.013	Negative charged surface: 210.834	Volume: 281
Hydrophobic surface: 383.66	Hydrophilic surface: 158.186

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: no related molecules available.