MMsINC Database Search


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MMsINC code: MMs01535750

Type: Ionized
Formula: C₁₂H₂₅N₄OS+

SMILES:

S=C(N)C[NH+]1CCN(CC1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C12H24N4OS/c1-12(2,3)14-11(17)9-16-6-4-15(5-7-16)8-10(13)18/h4-9H2,1-3H3,(H2,13,18)(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9499 kcal/mol

Physical Properties
Molecular Weight: 273.425 g/mol	logS: -1.99692	SlogP: -1.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0684076	Sterimol/B1: 2.808	Sterimol/B2: 3.34305	Sterimol/B3: 4.51218
Sterimol/B4: 5.06072	Sterimol/L: 16.1787

Surface and Volume Properties
Accessible surface: 537.064	Positive charged surface: 392.129	Negative charged surface: 144.935	Volume: 281.625
Hydrophobic surface: 304.054	Hydrophilic surface: 233.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01535749
ENAMINE-ZINC04218742