MMsINC Database Search


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MMsINC code: MMs02075812

Type: Ionized
Formula: C₁₆H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(NCC[NH+](C)C)c1cc2CCC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C16H23N3O3S/c1-18(2)9-7-17-23(21,22)14-10-12-4-3-8-19-15(20)6-5-13(11-14)16(12)19/h10-11,17H,3-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7938 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -1.64389	SlogP: -0.66526	Reactive groups: 0

Topological Properties
Globularity: 0.163174	Sterimol/B1: 3.68481	Sterimol/B2: 3.90137	Sterimol/B3: 5.4429
Sterimol/B4: 6.27535	Sterimol/L: 14.4241

Surface and Volume Properties
Accessible surface: 584.702	Positive charged surface: 435.9	Negative charged surface: 148.802	Volume: 321.375
Hydrophobic surface: 397.585	Hydrophilic surface: 187.117

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:

MMs02075811
IFLAB-ZINC05154107