MMsINC Database Search


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

MMsINC code: MMs00443831

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1cccnc1

InChI:

InChI=1/C16H19N3O4S2/c1-12-15(25(21,22)19-5-7-23-8-6-19)9-14(24-12)16(20)18-11-13-3-2-4-17-10-13/h2-4,9-10H,5-8,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2185 kcal/mol

Physical Properties
Molecular Weight: 381.477 g/mol	logS: -2.36587	SlogP: 1.66882	Reactive groups: 0

Topological Properties
Globularity: 0.062683	Sterimol/B1: 2.40506	Sterimol/B2: 3.61518	Sterimol/B3: 4.73199
Sterimol/B4: 6.52159	Sterimol/L: 18.0331

Surface and Volume Properties
Accessible surface: 599.39	Positive charged surface: 383.922	Negative charged surface: 215.468	Volume: 329
Hydrophobic surface: 468.146	Hydrophilic surface: 131.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.