MMsINC Database Search


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

MMsINC code: MMs03357353

Type: Neutral
Formula: C₁₇H₁₃NO₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=O)NC1=O

InChI:

InChI=1/C17H13NO5S/c1-2-22-16(20)11-5-3-10(4-6-11)13-8-7-12(23-13)9-14-15(19)18-17(21)24-14/h3-9H,2H2,1H3,(H,18,19,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4914 kcal/mol

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -5.94635	SlogP: 3.4472	Reactive groups: 0

Topological Properties
Globularity: 0.00515112	Sterimol/B1: 2.41058	Sterimol/B2: 2.57288	Sterimol/B3: 5.15964
Sterimol/B4: 5.2051	Sterimol/L: 18.9257

Surface and Volume Properties
Accessible surface: 580.416	Positive charged surface: 316.164	Negative charged surface: 264.252	Volume: 297.75
Hydrophobic surface: 357.137	Hydrophilic surface: 223.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.