MMsINC Database Search


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MMsINC code: MMs00883574

Type: Ionized
Formula: C₁₈H₂₈N₃O₂S+

SMILES:

S(=O)(=O)(NCCC[NH+](CCC)CCC)c1c2ncccc2ccc1

InChI:

InChI=1/C18H27N3O2S/c1-3-13-21(14-4-2)15-7-12-20-24(22,23)17-10-5-8-16-9-6-11-19-18(16)17/h5-6,8-11,20H,3-4,7,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1833 kcal/mol

Physical Properties
Molecular Weight: 350.507 g/mol	logS: -2.94463	SlogP: 1.6081	Reactive groups: 0

Topological Properties
Globularity: 0.120121	Sterimol/B1: 2.16668	Sterimol/B2: 2.83888	Sterimol/B3: 6.56052
Sterimol/B4: 8.5056	Sterimol/L: 15.5656

Surface and Volume Properties
Accessible surface: 648	Positive charged surface: 437.68	Negative charged surface: 205.735	Volume: 350.75
Hydrophobic surface: 505.146	Hydrophilic surface: 142.854

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:

MMs00883573
CHEMDIV-ZINC02602306