MMsINC Database Search


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

MMsINC code: MMs01475589

Type: Neutral
Formula: C₁₉H₁₉NO₅S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)Nc1ccccc1C(OC)=O)=O

InChI:

InChI=1/C19H19NO5S/c1-24-18(22)13-7-3-4-8-14(13)20-17(21)11-25-19(23)16-10-12-6-2-5-9-15(12)26-16/h3-4,7-8,10H,2,5-6,9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4483 kcal/mol

Physical Properties
Molecular Weight: 373.429 g/mol	logS: -5.04025	SlogP: 3.20894	Reactive groups: 0

Topological Properties
Globularity: 0.0245426	Sterimol/B1: 2.01214	Sterimol/B2: 2.3959	Sterimol/B3: 4.37135
Sterimol/B4: 8.38539	Sterimol/L: 19.7289

Surface and Volume Properties
Accessible surface: 648.528	Positive charged surface: 432.895	Negative charged surface: 215.633	Volume: 336
Hydrophobic surface: 540.277	Hydrophilic surface: 108.251

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.