MMsINC Database Search


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MMsINC code: MMs03212385

Type: Ionized
Formula: C₁₆H₂₄N₃O₂S₂+

SMILES:

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

InChI:

InChI=1/C16H23N3O2S2/c1-19(2)15-7-3-6-14-13(15)5-4-8-16(14)23(20,21)18-10-12-22-11-9-17/h3-8,18H,9-12,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5533 kcal/mol

Physical Properties
Molecular Weight: 354.519 g/mol	logS: -3.687	SlogP: 1.1592	Reactive groups: 0

Topological Properties
Globularity: 0.0696728	Sterimol/B1: 2.39942	Sterimol/B2: 2.69554	Sterimol/B3: 6.13336
Sterimol/B4: 6.45743	Sterimol/L: 18.7382

Surface and Volume Properties
Accessible surface: 625.779	Positive charged surface: 453.417	Negative charged surface: 165.084	Volume: 338.5
Hydrophobic surface: 436.931	Hydrophilic surface: 188.848

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:

MMs03212384
PUBCHEM-ZINC05140666