MMsINC Database Search


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MMsINC code: MMs02585059

Type: Neutral
Formula: C₁₃H₁₁NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C13H11NO5S/c15-12-8-9(6-7-11(12)13(16)17)14-20(18,19)10-4-2-1-3-5-10/h1-8,14-15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8869 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.65417	SlogP: 1.8912	Reactive groups: 0

Topological Properties
Globularity: 0.203349	Sterimol/B1: 2.43165	Sterimol/B2: 3.82046	Sterimol/B3: 4.49458
Sterimol/B4: 6.74572	Sterimol/L: 12.978

Surface and Volume Properties
Accessible surface: 476.255	Positive charged surface: 250.86	Negative charged surface: 225.395	Volume: 243.25
Hydrophobic surface: 262.356	Hydrophilic surface: 213.899

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

MMs02585060
OTAVA-ZINC04660901