MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00339686

Type: Neutral
Formula: C₈H₉NO₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C8H9NO4S/c9-14(12,13)7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)(H2,9,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.10064 kcal/mol

Physical Properties
Molecular Weight: 215.229 g/mol	logS: -1.64236	SlogP: -0.03893	Reactive groups: 0

Topological Properties
Globularity: 0.0856155	Sterimol/B1: 2.41993	Sterimol/B2: 2.64601	Sterimol/B3: 3.50835
Sterimol/B4: 4.81566	Sterimol/L: 12.9911

Surface and Volume Properties
Accessible surface: 389.403	Positive charged surface: 209.514	Negative charged surface: 179.889	Volume: 174.25
Hydrophobic surface: 161.512	Hydrophilic surface: 227.891

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00339687
ASINEX-ZINC04475998