MMsINC Database Search


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MMsINC code: MMs00839794

Type: Neutral
Formula: C₁₄H₁₃NO₅S

SMILES:

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

InChI:

InChI=1/C14H13NO5S/c1-9-2-5-11(6-3-9)21(19,20)15-10-4-7-13(16)12(8-10)14(17)18/h2-8,15-16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3979 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.12809	SlogP: 2.19962	Reactive groups: 0

Topological Properties
Globularity: 0.227716	Sterimol/B1: 2.30092	Sterimol/B2: 3.59062	Sterimol/B3: 4.57937
Sterimol/B4: 7.38714	Sterimol/L: 12.9882

Surface and Volume Properties
Accessible surface: 506.831	Positive charged surface: 277.547	Negative charged surface: 229.284	Volume: 261.375
Hydrophobic surface: 292.297	Hydrophilic surface: 214.534

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

MMs00839795
CHEMDIV-ZINC00207285