MMsINC Database Search


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MMsINC code: MMs00997562

Type: Ionized
Formula: C₁₉H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)NCC[NH+](CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C19H31N3O3S/c1-4-21(5-2)15-13-20-19(23)18-8-6-7-14-22(18)26(24,25)17-11-9-16(3)10-12-17/h9-12,18H,4-8,13-15H2,1-3H3,(H,20,23)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4677 kcal/mol

Physical Properties
Molecular Weight: 382.549 g/mol	logS: -3.227	SlogP: 0.57912	Reactive groups: 0

Topological Properties
Globularity: 0.0985488	Sterimol/B1: 3.24564	Sterimol/B2: 3.57128	Sterimol/B3: 5.79874
Sterimol/B4: 7.88029	Sterimol/L: 16.5713

Surface and Volume Properties
Accessible surface: 646.048	Positive charged surface: 463.056	Negative charged surface: 182.992	Volume: 384.875
Hydrophobic surface: 515.447	Hydrophilic surface: 130.601

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:

MMs00997561
CHEMDIV-ZINC05857591