MMsINC Database Search


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MMsINC code: MMs03177339

Type: Neutral
Formula: C₁₉H₃₁N₂OS₂+

SMILES:

s1c2c(nc1SCC(O)C[N+](CCCC)(CCCC)C)cccc2

InChI:

InChI=1/C19H31N2OS2/c1-4-6-12-21(3,13-7-5-2)14-16(22)15-23-19-20-17-10-8-9-11-18(17)24-19/h8-11,16,22H,4-7,12-15H2,1-3H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5687 kcal/mol

Physical Properties
Molecular Weight: 367.602 g/mol	logS: -5.3465	SlogP: 4.7961	Reactive groups: 0

Topological Properties
Globularity: 0.0513013	Sterimol/B1: 2.12245	Sterimol/B2: 2.63247	Sterimol/B3: 5.31386
Sterimol/B4: 8.77544	Sterimol/L: 19.5816

Surface and Volume Properties
Accessible surface: 671.662	Positive charged surface: 442.811	Negative charged surface: 228.851	Volume: 372.125
Hydrophobic surface: 509.003	Hydrophilic surface: 162.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.