MMsINC Database Search


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

MMsINC code: MMs01314616

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S(CC(=O)c1cc2NC(=O)COc2cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C17H13NO5S/c19-13(9-24-15-4-2-1-3-11(15)17(21)22)10-5-6-14-12(7-10)18-16(20)8-23-14/h1-7H,8-9H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.966 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -4.87624	SlogP: 2.6907	Reactive groups: 0

Topological Properties
Globularity: 0.00594011	Sterimol/B1: 2.47161	Sterimol/B2: 2.91991	Sterimol/B3: 2.94604
Sterimol/B4: 6.36662	Sterimol/L: 17.7052

Surface and Volume Properties
Accessible surface: 556.957	Positive charged surface: 310.6	Negative charged surface: 246.357	Volume: 295.625
Hydrophobic surface: 327.688	Hydrophilic surface: 229.269

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01314617
ENAMINE-ZINC03223092