MMsINC Database Search


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MMsINC code: MMs02268947

Type: Neutral
Formula: C₈H₁₂N₂O₆S₂

SMILES:

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

InChI:

InChI=1/C8H12N2O6S2/c11-3-9-5(7(13)14)1-17-18-2-6(8(15)16)10-4-12/h3-6H,1-2H2,(H,9,11)(H,10,12)(H,13,14)(H,15,16)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7018 kcal/mol

Physical Properties
Molecular Weight: 296.324 g/mol	logS: -1.8156	SlogP: -1.2338	Reactive groups: 1

Topological Properties
Globularity: 0.139962	Sterimol/B1: 3.04643	Sterimol/B2: 3.17808	Sterimol/B3: 3.91433
Sterimol/B4: 5.33207	Sterimol/L: 12.5121

Surface and Volume Properties
Accessible surface: 464.302	Positive charged surface: 272.89	Negative charged surface: 191.412	Volume: 232.375
Hydrophobic surface: 126.854	Hydrophilic surface: 337.448

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

MMs02268948
NCID-ZINC01620987