MMsINC Database Search


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

MMsINC code: MMs01408965

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCC=C

InChI:

InChI=1/C19H21N3O4S/c1-4-13-20-19(24)16-7-5-6-8-17(16)21-18(23)14-9-11-15(12-10-14)27(25,26)22(2)3/h4-12H,1,13H2,2-3H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3339 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.91079	SlogP: 2.105	Reactive groups: 0

Topological Properties
Globularity: 0.038568	Sterimol/B1: 3.48121	Sterimol/B2: 3.79904	Sterimol/B3: 4.27751
Sterimol/B4: 8.94771	Sterimol/L: 17.2532

Surface and Volume Properties
Accessible surface: 653.295	Positive charged surface: 399.437	Negative charged surface: 253.858	Volume: 356.875
Hydrophobic surface: 474.892	Hydrophilic surface: 178.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.