MMsINC Database Search


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

MMsINC code: MMs00829933

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H19N3O3S/c21-17(19-13-14-5-4-8-18-12-14)15-6-3-7-16(11-15)24(22,23)20-9-1-2-10-20/h3-8,11-12H,1-2,9-10,13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5975 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.50671	SlogP: 2.0625	Reactive groups: 0

Topological Properties
Globularity: 0.0778011	Sterimol/B1: 2.14586	Sterimol/B2: 2.748	Sterimol/B3: 5.42677
Sterimol/B4: 6.85471	Sterimol/L: 17.9684

Surface and Volume Properties
Accessible surface: 594.403	Positive charged surface: 384.942	Negative charged surface: 209.461	Volume: 317.5
Hydrophobic surface: 475.664	Hydrophilic surface: 118.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.