MMsINC Database Search


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

MMsINC code: MMs03088829

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCCn1c2c(cccc2)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H19N3O3S/c1-14(22)20-16-6-8-17(9-7-16)25(23,24)19-11-13-21-12-10-15-4-2-3-5-18(15)21/h2-10,12,19H,11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0575 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.41056	SlogP: 2.8446	Reactive groups: 0

Topological Properties
Globularity: 0.0800248	Sterimol/B1: 2.66655	Sterimol/B2: 3.83784	Sterimol/B3: 4.42458
Sterimol/B4: 7.75598	Sterimol/L: 18.1712

Surface and Volume Properties
Accessible surface: 613.764	Positive charged surface: 338.24	Negative charged surface: 270	Volume: 329.625
Hydrophobic surface: 464.247	Hydrophilic surface: 149.517

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.