MMsINC Database Search


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MMsINC code: MMs00830780

Type: Neutral
Formula: C₁₅H₁₅NO₅S

SMILES:

S(=O)(=O)(Nc1cc(C(O)=O)c(O)cc1)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5492 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.28856	SlogP: 2.50804	Reactive groups: 0

Topological Properties
Globularity: 0.321803	Sterimol/B1: 2.15798	Sterimol/B2: 3.41021	Sterimol/B3: 5.6045
Sterimol/B4: 7.58582	Sterimol/L: 12.2148

Surface and Volume Properties
Accessible surface: 518.02	Positive charged surface: 287.721	Negative charged surface: 230.298	Volume: 277.75
Hydrophobic surface: 311.781	Hydrophilic surface: 206.239

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00830781
CHEMDIV-ZINC00073714