MMsINC Database Search


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

MMsINC code: MMs00537785

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H13NO4S/c1-10-2-6-12(7-3-10)15-20(18,19)13-8-4-11(5-9-13)14(16)17/h2-9,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6013 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.49004	SlogP: 2.49402	Reactive groups: 0

Topological Properties
Globularity: 0.15904	Sterimol/B1: 2.53779	Sterimol/B2: 3.77453	Sterimol/B3: 3.88773
Sterimol/B4: 7.76418	Sterimol/L: 13.7273

Surface and Volume Properties
Accessible surface: 494.094	Positive charged surface: 262.508	Negative charged surface: 231.586	Volume: 255.625
Hydrophobic surface: 315.467	Hydrophilic surface: 178.627

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

MMs00537786
CHEMBLOCK-ZINC03288005