MMsINC Database Search


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

MMsINC code: MMs03454144

Type: Neutral
Formula: C₁₆H₂₀N₆O₂S₂

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(CC2)C)cc1

InChI:

InChI=1/C16H20N6O2S2/c1-21-9-11-22(12-10-21)16(25)19-13-3-5-14(6-4-13)26(23,24)20-15-17-7-2-8-18-15/h2-8H,9-12H2,1H3,(H,19,25)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9202 kcal/mol

Physical Properties
Molecular Weight: 392.508 g/mol	logS: -3.98895	SlogP: 1.2216	Reactive groups: 0

Topological Properties
Globularity: 0.116225	Sterimol/B1: 2.44419	Sterimol/B2: 3.90751	Sterimol/B3: 5.45956
Sterimol/B4: 7.393	Sterimol/L: 14.2469

Surface and Volume Properties
Accessible surface: 613.676	Positive charged surface: 409.428	Negative charged surface: 204.248	Volume: 346.125
Hydrophobic surface: 414.75	Hydrophilic surface: 198.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs03454145
PUBCHEM-ZINC05940923