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MMsINC code: MMs01384730

Type: Ionized
Formula: C₁₉H₃₀N₃O₄S+

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NCC1([NH+]2CCOCC2)CCCCC1

InChI:

InChI=1/C19H29N3O4S/c1-20-27(24,25)17-7-5-6-16(14-17)18(23)21-15-19(8-3-2-4-9-19)22-10-12-26-13-11-22/h5-7,14,20H,2-4,8-13,15H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.171 kcal/mol

Physical Properties
Molecular Weight: 396.532 g/mol	logS: -3.00511	SlogP: -0.0575	Reactive groups: 0

Topological Properties
Globularity: 0.137754	Sterimol/B1: 2.18114	Sterimol/B2: 5.4275	Sterimol/B3: 5.78916
Sterimol/B4: 6.13314	Sterimol/L: 15.1661

Surface and Volume Properties
Accessible surface: 639.968	Positive charged surface: 478.292	Negative charged surface: 161.676	Volume: 378.125
Hydrophobic surface: 508.668	Hydrophilic surface: 131.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01384729
ENAMINE-ZINC03343711