MMsINC Database Search


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

MMsINC code: MMs03138701

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N(C(C(OCC)=O)C)C1=O

InChI:

InChI=1/C19H17NO5S/c1-3-24-18(22)12(2)20-17(21)16(26-19(20)23)11-14-9-10-15(25-14)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/b16-11+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1547 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -6.19401	SlogP: 3.9345	Reactive groups: 0

Topological Properties
Globularity: 0.0763017	Sterimol/B1: 2.59173	Sterimol/B2: 3.66246	Sterimol/B3: 5.42228
Sterimol/B4: 8.63064	Sterimol/L: 16.0945

Surface and Volume Properties
Accessible surface: 626.563	Positive charged surface: 344.873	Negative charged surface: 281.69	Volume: 335.25
Hydrophobic surface: 467.364	Hydrophilic surface: 159.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.