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MMsINC code: MMs02247856

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5552 kcal/mol

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

Topological Properties
Globularity: 0.0258925	Sterimol/B1: 1.969	Sterimol/B2: 2.87922	Sterimol/B3: 3.81104
Sterimol/B4: 5.70125	Sterimol/L: 20.3316

Surface and Volume Properties
Accessible surface: 613.127	Positive charged surface: 438.913	Negative charged surface: 174.214	Volume: 295.875
Hydrophobic surface: 262.144	Hydrophilic surface: 350.983

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

MMs02247857
NCID-ZINC01593492