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MMsINC code: MMs03032672

Type: Neutral
Formula: C₈H₁₄N₂O₅S₂

SMILES:

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

InChI:

InChI=1/C8H14N2O5S2/c1-4(7(13)10-2-6(11)12)17-16-3-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7438 kcal/mol

Physical Properties
Molecular Weight: 282.341 g/mol	logS: -1.86904	SlogP: -0.631	Reactive groups: 1

Topological Properties
Globularity: 0.0543497	Sterimol/B1: 2.17046	Sterimol/B2: 3.18915	Sterimol/B3: 4.68736
Sterimol/B4: 4.75005	Sterimol/L: 16.567

Surface and Volume Properties
Accessible surface: 475.111	Positive charged surface: 264.922	Negative charged surface: 210.189	Volume: 229.75
Hydrophobic surface: 122.435	Hydrophilic surface: 352.676

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

MMs03032673
PUBCHEM-ZINC03645516