MMsINC Database Search


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

MMsINC code: MMs03454533

Type: Neutral
Formula: C₁₅H₁₇N₅O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCCC2)cc1

InChI:

InChI=1/C15H17N5O2S2/c21-24(22,19-14-16-8-3-9-17-14)13-6-4-12(5-7-13)18-15(23)20-10-1-2-11-20/h3-9H,1-2,10-11H2,(H,18,23)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4269 kcal/mol

Physical Properties
Molecular Weight: 363.466 g/mol	logS: -4.4946	SlogP: 2.07	Reactive groups: 0

Topological Properties
Globularity: 0.0454083	Sterimol/B1: 2.53306	Sterimol/B2: 3.1344	Sterimol/B3: 3.73478
Sterimol/B4: 7.87991	Sterimol/L: 17.0989

Surface and Volume Properties
Accessible surface: 579.972	Positive charged surface: 371.641	Negative charged surface: 208.331	Volume: 314.75
Hydrophobic surface: 401.828	Hydrophilic surface: 178.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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.