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MMsINC code: MMs02849530

Type: Neutral
Formula: C₈H₁₂N₂O₆S₂

SMILES:

S(SCC(NC(O)=O)C=O)CC(NC=O)C(O)=O

InChI:

InChI=1/C8H12N2O6S2/c11-1-5(10-8(15)16)2-17-18-3-6(7(13)14)9-4-12/h1,4-6,10H,2-3H2,(H,9,12)(H,13,14)(H,15,16)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7751 kcal/mol

Physical Properties
Molecular Weight: 296.324 g/mol	logS: -1.62052	SlogP: -0.5979	Reactive groups: 1

Topological Properties
Globularity: 0.139654	Sterimol/B1: 2.56041	Sterimol/B2: 3.16299	Sterimol/B3: 4.30891
Sterimol/B4: 5.8269	Sterimol/L: 12.3722

Surface and Volume Properties
Accessible surface: 467.056	Positive charged surface: 274.678	Negative charged surface: 192.378	Volume: 230.5
Hydrophobic surface: 128.155	Hydrophilic surface: 338.901

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

MMs02849531
PUBCHEM-ZINC02011491