MMsINC Database Search


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MMsINC code: MMs01700015

Type: Neutral
Formula: C₁₅H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C15H13NO5S/c1-10(17)11-6-8-12(9-7-11)22(20,21)16-14-5-3-2-4-13(14)15(18)19/h2-9,16H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7585 kcal/mol

Physical Properties
Molecular Weight: 319.337 g/mol	logS: -3.32839	SlogP: 2.3882	Reactive groups: 0

Topological Properties
Globularity: 0.260839	Sterimol/B1: 3.60737	Sterimol/B2: 4.13496	Sterimol/B3: 5.54879
Sterimol/B4: 6.47223	Sterimol/L: 12.2197

Surface and Volume Properties
Accessible surface: 506.348	Positive charged surface: 257.531	Negative charged surface: 248.817	Volume: 272.125
Hydrophobic surface: 307.703	Hydrophilic surface: 198.645

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

MMs01700016
ENAMINE-ZINC06800747