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MMsINC code: MMs03247502

Type: Neutral
Formula: C₈H₁₆N₂O₄S₂

SMILES:

S(SCC(N)C(O)=O)C(C(N)C(O)=O)(C)C

InChI:

InChI=1/C8H16N2O4S2/c1-8(2,5(10)7(13)14)16-15-3-4(9)6(11)12/h4-5H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7295 kcal/mol

Physical Properties
Molecular Weight: 268.358 g/mol	logS: -1.71504	SlogP: -0.0298	Reactive groups: 1

Topological Properties
Globularity: 0.12142	Sterimol/B1: 2.3843	Sterimol/B2: 3.3723	Sterimol/B3: 3.7277
Sterimol/B4: 5.77836	Sterimol/L: 13.5811

Surface and Volume Properties
Accessible surface: 433.88	Positive charged surface: 251.015	Negative charged surface: 182.865	Volume: 227.625
Hydrophobic surface: 109.252	Hydrophilic surface: 324.628

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03247503
PUBCHEM-ZINC05357469