MMsINC Database Search


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

MMsINC code: MMs00726950

Type: Neutral
Formula: C₂₀H₁₇N₃OS₂

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=S)NCc2occc2)cc1)C

InChI:

InChI=1/C20H17N3OS2/c1-13-4-9-17-18(11-13)26-19(23-17)14-5-7-15(8-6-14)22-20(25)21-12-16-3-2-10-24-16/h2-11H,12H2,1H3,(H2,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9654 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -8.00899	SlogP: 5.61772	Reactive groups: 0

Topological Properties
Globularity: 0.0105618	Sterimol/B1: 2.9573	Sterimol/B2: 3.41029	Sterimol/B3: 4.24391
Sterimol/B4: 4.42375	Sterimol/L: 22.5939

Surface and Volume Properties
Accessible surface: 656.307	Positive charged surface: 338.844	Negative charged surface: 317.463	Volume: 349.75
Hydrophobic surface: 526.659	Hydrophilic surface: 129.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.