MMsINC Database Search


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

MMsINC code: MMs03228554

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(N\C=C\C(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H17N3O4S2/c1-26-16-6-2-14(3-7-16)18(23)10-11-20-15-4-8-17(9-5-15)28(24,25)22-19-21-12-13-27-19/h2-13,20H,1H3,(H,21,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3198 kcal/mol

Physical Properties
Molecular Weight: 415.494 g/mol	logS: -4.73675	SlogP: 3.761	Reactive groups: 1

Topological Properties
Globularity: 0.0320603	Sterimol/B1: 3.00081	Sterimol/B2: 4.29005	Sterimol/B3: 4.75071
Sterimol/B4: 6.04739	Sterimol/L: 20.1397

Surface and Volume Properties
Accessible surface: 667.693	Positive charged surface: 363.708	Negative charged surface: 303.985	Volume: 360
Hydrophobic surface: 490.463	Hydrophilic surface: 177.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03228555
PUBCHEM-ZINC05260061