MMsINC Database Search


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

MMsINC code: MMs01734758

Type: Ionized
Formula: C₁₂H₁₈N₄O₂S₂

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C12H18N4O2S2/c1-15-6-8-16(9-7-15)12(19)14-10-2-4-11(5-3-10)20(13,17)18/h2-5H,6-9H2,1H3,(H3,13,14,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7982 kcal/mol

Physical Properties
Molecular Weight: 314.434 g/mol	logS: -3.04912	SlogP: -0.8147	Reactive groups: 0

Topological Properties
Globularity: 0.117463	Sterimol/B1: 2.63919	Sterimol/B2: 3.35219	Sterimol/B3: 4.20593
Sterimol/B4: 7.7096	Sterimol/L: 14.4554

Surface and Volume Properties
Accessible surface: 521.19	Positive charged surface: 303.784	Negative charged surface: 217.406	Volume: 280.875
Hydrophobic surface: 285.577	Hydrophilic surface: 235.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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:

Parent related molecule:

MMs01734757
IBS-ZINC00314449