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MMsINC code: MMs02247854

Type: Neutral
Formula: C₁₁H₂₃N₃O₄S₂

SMILES:

S(CC(N)C(O)=O)CCN(CCSCC(N)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)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2819 kcal/mol

Physical Properties
Molecular Weight: 325.454 g/mol	logS: -0.84659	SlogP: -0.7916	Reactive groups: 0

Topological Properties
Globularity: 0.0372073	Sterimol/B1: 1.969	Sterimol/B2: 3.05313	Sterimol/B3: 4.28473
Sterimol/B4: 5.57821	Sterimol/L: 20.2828

Surface and Volume Properties
Accessible surface: 610.146	Positive charged surface: 434.534	Negative charged surface: 175.612	Volume: 296.75
Hydrophobic surface: 263.294	Hydrophilic surface: 346.852

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
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: 1

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Ions/Tautomers related molecules

MMs02247855
NCID-ZINC01593491