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MMsINC code: MMs00564041

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6195 kcal/mol

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

Topological Properties
Globularity: 0.109856	Sterimol/B1: 2.53009	Sterimol/B2: 3.39229	Sterimol/B3: 4.96101
Sterimol/B4: 6.04406	Sterimol/L: 13.9866

Surface and Volume Properties
Accessible surface: 452.587	Positive charged surface: 242.978	Negative charged surface: 209.609	Volume: 225
Hydrophobic surface: 229.351	Hydrophilic surface: 223.236

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

MMs00564042
CHEMBLOCK-ZINC04623827