MMsINC Database Search


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

MMsINC code: MMs00852844

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1ncc(cc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C16H17N3O3S/c1-11-3-6-16(17-10-11)18-23(21,22)14-4-5-15-13(9-14)7-8-19(15)12(2)20/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3914 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.54764	SlogP: 2.09979	Reactive groups: 0

Topological Properties
Globularity: 0.1012	Sterimol/B1: 2.05245	Sterimol/B2: 3.06746	Sterimol/B3: 4.46274
Sterimol/B4: 8.90056	Sterimol/L: 14.8137

Surface and Volume Properties
Accessible surface: 545.638	Positive charged surface: 324.453	Negative charged surface: 221.184	Volume: 294.875
Hydrophobic surface: 417.641	Hydrophilic surface: 127.997

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.