MMsINC Database Search


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MMsINC code: MMs03033679

Type: Ionized
Formula: C₁₈H₂₈N₃O₂S+

SMILES:

S(=O)(=O)(NCCCCCC[NH3+])c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8829 kcal/mol

Physical Properties
Molecular Weight: 350.507 g/mol	logS: -3.5022	SlogP: 1.9864	Reactive groups: 0

Topological Properties
Globularity: 0.0908535	Sterimol/B1: 2.16025	Sterimol/B2: 4.90928	Sterimol/B3: 5.25491
Sterimol/B4: 8.92934	Sterimol/L: 18.7041

Surface and Volume Properties
Accessible surface: 651.936	Positive charged surface: 494.509	Negative charged surface: 151.76	Volume: 354.125
Hydrophobic surface: 491.906	Hydrophilic surface: 160.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03033678
PUBCHEM-ZINC03649968