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MMsINC code: MMs02247855

Type: Ionized
Formula: C₁₁H₂₄N₃O₄S₂+

SMILES:

S(CC([NH3+])C(=O)[O-])CC[NH+](CCSCC([NH3+])C(=O)[O-])C

InChI:

InChI=1/C11H23N3O4S2/c1-14(2-4-19-6-8(12)10(15)16)3-5-20-7-9(13)11(17)18/h8-9H,2-7,12-13H2,1H3,(H,15,16)(H,17,18)/p+1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3708 kcal/mol

Physical Properties
Molecular Weight: 326.462 g/mol	logS: -1.29432	SlogP: -6.3117	Reactive groups: 0

Topological Properties
Globularity: 0.0353141	Sterimol/B1: 1.969	Sterimol/B2: 2.68454	Sterimol/B3: 5.11636
Sterimol/B4: 5.53915	Sterimol/L: 20.5335

Surface and Volume Properties
Accessible surface: 604.408	Positive charged surface: 421.55	Negative charged surface: 182.858	Volume: 301.625
Hydrophobic surface: 230.565	Hydrophilic surface: 373.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 3
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02247854
NCID-ZINC01593491