MMsINC Database Search


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MMsINC code: MMs01653835

Type: Ionized
Formula: C₁₉H₂₉N₄O₂S+

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(nc1)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H28N4O2S/c1-5-23(6-2)26(24,25)17-12-13-19(20-14-17)21-15-18(22(3)4)16-10-8-7-9-11-16/h7-14,18H,5-6,15H2,1-4H3,(H,20,21)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7925 kcal/mol

Physical Properties
Molecular Weight: 377.533 g/mol	logS: -2.44384	SlogP: 1.5053	Reactive groups: 0

Topological Properties
Globularity: 0.0795103	Sterimol/B1: 2.46694	Sterimol/B2: 4.54623	Sterimol/B3: 5.4565
Sterimol/B4: 6.61475	Sterimol/L: 17.9531

Surface and Volume Properties
Accessible surface: 658.504	Positive charged surface: 455.175	Negative charged surface: 203.33	Volume: 383.5
Hydrophobic surface: 484.129	Hydrophilic surface: 174.375

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

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:

MMs01653834
ENAMINE-ZINC06083789