MMsINC Database Search


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

MMsINC code: MMs02754739

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC=C)CC=C)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C19H21N3O3S/c1-3-14-22(15-4-2)26(24,25)18-12-10-17(11-13-18)21-19(23)20-16-8-6-5-7-9-16/h3-13H,1-2,14-15H2,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8011 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -4.15807	SlogP: 3.6933	Reactive groups: 0

Topological Properties
Globularity: 0.0796638	Sterimol/B1: 2.149	Sterimol/B2: 2.34963	Sterimol/B3: 6.21545
Sterimol/B4: 7.8954	Sterimol/L: 17.7925

Surface and Volume Properties
Accessible surface: 629.593	Positive charged surface: 363.546	Negative charged surface: 266.047	Volume: 350.625
Hydrophobic surface: 430.903	Hydrophilic surface: 198.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.