MMsINC Database Search


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

MMsINC code: MMs01670829

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H20N2O5S/c1-26-15-5-2-13(3-6-15)8-9-21-18(23)11-27-20(25)14-4-7-17-16(10-14)22-19(24)12-28-17/h2-7,10H,8-9,11-12H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5116 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -5.19126	SlogP: 2.25507	Reactive groups: 0

Topological Properties
Globularity: 0.0195467	Sterimol/B1: 2.5672	Sterimol/B2: 2.9952	Sterimol/B3: 4.44997
Sterimol/B4: 5.9562	Sterimol/L: 23.7957

Surface and Volume Properties
Accessible surface: 697.666	Positive charged surface: 440.268	Negative charged surface: 257.397	Volume: 363.625
Hydrophobic surface: 482.007	Hydrophilic surface: 215.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.