MMsINC Database Search


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

MMsINC code: MMs02690155

Type: Ionized
Formula: C₁₃H₂₃N₄O₂S+

SMILES:

S(=O)(=O)(NC)c1cccnc1N1CC[NH+](CC1)C(C)C

InChI:

InChI=1/C13H22N4O2S/c1-11(2)16-7-9-17(10-8-16)13-12(5-4-6-15-13)20(18,19)14-3/h4-6,11,14H,7-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4943 kcal/mol

Physical Properties
Molecular Weight: 299.419 g/mol	logS: -0.88015	SlogP: -0.897	Reactive groups: 0

Topological Properties
Globularity: 0.139555	Sterimol/B1: 2.71576	Sterimol/B2: 4.24707	Sterimol/B3: 4.8754
Sterimol/B4: 6.01931	Sterimol/L: 13.8833

Surface and Volume Properties
Accessible surface: 522.167	Positive charged surface: 410.719	Negative charged surface: 111.448	Volume: 289.125
Hydrophobic surface: 386.988	Hydrophilic surface: 135.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs02690154
PUBCHEM-ZINC00481382