MMsINC Database Search


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

MMsINC code: MMs01235792

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H17N3O5S2/c1-25-14-4-6-15(7-5-14)26-12-17(22)20-13-2-8-16(9-3-13)28(23,24)21-18-19-10-11-27-18/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3499 kcal/mol

Physical Properties
Molecular Weight: 419.482 g/mol	logS: -4.61528	SlogP: 2.97	Reactive groups: 0

Topological Properties
Globularity: 0.0200584	Sterimol/B1: 3.29054	Sterimol/B2: 3.73066	Sterimol/B3: 3.79979
Sterimol/B4: 6.48899	Sterimol/L: 21.1581

Surface and Volume Properties
Accessible surface: 667.535	Positive charged surface: 397.429	Negative charged surface: 270.107	Volume: 352.375
Hydrophobic surface: 487.748	Hydrophilic surface: 179.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.