MMsINC Database Search


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MMsINC code: MMs03249245

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

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

InChI:

InChI=1/C15H15NO5S/c1-10-2-8-13(9-3-10)22(20,21)16-14(15(18)19)11-4-6-12(17)7-5-11/h2-9,14,16-17H,1H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.334 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.09857	SlogP: 1.90032	Reactive groups: 0

Topological Properties
Globularity: 0.188759	Sterimol/B1: 3.29819	Sterimol/B2: 3.4891	Sterimol/B3: 4.5956
Sterimol/B4: 7.04906	Sterimol/L: 13.7981

Surface and Volume Properties
Accessible surface: 535.371	Positive charged surface: 278.989	Negative charged surface: 256.382	Volume: 280
Hydrophobic surface: 334.265	Hydrophilic surface: 201.106

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03249246
PUBCHEM-ZINC05363426