MMsINC Database Search


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

MMsINC code: MMs00574596

Type: Neutral
Formula: C₂₂H₂₁NO₅S

SMILES:

S(=O)(=O)(NCCOc1ccc(cc1)C(=O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H21NO5S/c1-27-19-11-13-21(14-12-19)29(25,26)23-15-16-28-20-9-7-18(8-10-20)22(24)17-5-3-2-4-6-17/h2-14,23H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.966 kcal/mol

Physical Properties
Molecular Weight: 411.478 g/mol	logS: -5.19077	SlogP: 3.2835	Reactive groups: 0

Topological Properties
Globularity: 0.0572926	Sterimol/B1: 2.16021	Sterimol/B2: 3.06105	Sterimol/B3: 6.05577
Sterimol/B4: 7.49178	Sterimol/L: 21.2419

Surface and Volume Properties
Accessible surface: 697.419	Positive charged surface: 404.426	Negative charged surface: 292.993	Volume: 374.625
Hydrophobic surface: 568.068	Hydrophilic surface: 129.351

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