MMsINC Database Search


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

MMsINC code: MMs03398129

Type: Neutral
Formula: C₁₅H₁₃NO₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)\C=C/c1ccccc1

InChI:

InChI=1/C15H13NO5S/c17-14-10-12(6-7-13(14)15(18)19)16-22(20,21)9-8-11-4-2-1-3-5-11/h1-10,16-17H,(H,18,19)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8938 kcal/mol

Physical Properties
Molecular Weight: 319.337 g/mol	logS: -2.87078	SlogP: 2.503	Reactive groups: 0

Topological Properties
Globularity: 0.0552114	Sterimol/B1: 2.80478	Sterimol/B2: 3.60592	Sterimol/B3: 4.32332
Sterimol/B4: 4.46878	Sterimol/L: 16.5664

Surface and Volume Properties
Accessible surface: 521.335	Positive charged surface: 290.908	Negative charged surface: 230.427	Volume: 271.625
Hydrophobic surface: 328.985	Hydrophilic surface: 192.35

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03398130
PUBCHEM-ZINC05818958