MMsINC Database Search


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MMsINC code: MMs00564038

Type: Neutral
Formula: C₁₁H₁₃NO₅S

SMILES:

S1(=O)(=O)CC(Nc2cc(ccc2)C(O)=O)C(O)C1

InChI:

InChI=1/C11H13NO5S/c13-10-6-18(16,17)5-9(10)12-8-3-1-2-7(4-8)11(14)15/h1-4,9-10,12-13H,5-6H2,(H,14,15)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3601 kcal/mol

Physical Properties
Molecular Weight: 271.293 g/mol	logS: -1.20821	SlogP: -0.0454	Reactive groups: 0

Topological Properties
Globularity: 0.0837606	Sterimol/B1: 2.4909	Sterimol/B2: 2.75392	Sterimol/B3: 4.72768
Sterimol/B4: 5.55609	Sterimol/L: 14.2053

Surface and Volume Properties
Accessible surface: 457.71	Positive charged surface: 244.29	Negative charged surface: 213.42	Volume: 225.25
Hydrophobic surface: 224.167	Hydrophilic surface: 233.543

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00564039
CHEMBLOCK-ZINC04623824