MMsINC Database Search


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

MMsINC code: MMs00210465

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H19N3O4S/c1-24-15-4-6-16(7-5-15)25(22,23)20-11-9-19(10-12-20)17(21)14-3-2-8-18-13-14/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6351 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -2.074	SlogP: 1.2369	Reactive groups: 0

Topological Properties
Globularity: 0.096995	Sterimol/B1: 2.999	Sterimol/B2: 3.43103	Sterimol/B3: 5.36634
Sterimol/B4: 6.1655	Sterimol/L: 17.6624

Surface and Volume Properties
Accessible surface: 589.942	Positive charged surface: 403.842	Negative charged surface: 186.1	Volume: 323.375
Hydrophobic surface: 476.21	Hydrophilic surface: 113.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.