MMsINC Database Search


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

MMsINC code: MMs02158807

Type: Neutral
Formula: C₁₃H₁₃NO₄S

SMILES:

s1cc(c2c1cccc2)CNC(=O)COCC(O)=O

InChI:

InChI=1/C13H13NO4S/c15-12(6-18-7-13(16)17)14-5-9-8-19-11-4-2-1-3-10(9)11/h1-4,8H,5-7H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1638 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -3.16992	SlogP: 1.8851	Reactive groups: 0

Topological Properties
Globularity: 0.0459084	Sterimol/B1: 2.47007	Sterimol/B2: 2.82184	Sterimol/B3: 3.74207
Sterimol/B4: 6.97712	Sterimol/L: 16.8909

Surface and Volume Properties
Accessible surface: 517.705	Positive charged surface: 286.291	Negative charged surface: 227.294	Volume: 249.5
Hydrophobic surface: 352.973	Hydrophilic surface: 164.732

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

MMs02158808
MAYBRIDGE-ZINC02151851