MMsINC Database Search


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

MMsINC code: MMs00225775

Type: Neutral
Formula: C₂₂H₂₅N₃O₅S₂

SMILES:

S(=O)(=O)(N(Cc1ccc(OC)cc1)Cc1ncccc1)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C22H25N3O5S2/c1-24(2)31(26,27)21-11-13-22(14-12-21)32(28,29)25(17-19-6-4-5-15-23-19)16-18-7-9-20(30-3)10-8-18/h4-15H,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0229 kcal/mol

Physical Properties
Molecular Weight: 475.59 g/mol	logS: -3.69296	SlogP: 3.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0577784	Sterimol/B1: 2.14494	Sterimol/B2: 3.29738	Sterimol/B3: 5.19729
Sterimol/B4: 9.40855	Sterimol/L: 19.6786

Surface and Volume Properties
Accessible surface: 692.633	Positive charged surface: 445.54	Negative charged surface: 247.093	Volume: 424.875
Hydrophobic surface: 567.929	Hydrophilic surface: 124.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.