MMsINC Database Search


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MMsINC code: MMs03404666

Type: Neutral
Formula: C₆H₁₀N₂O₄S₂-2

SMILES:

S(SCC([NH-])C(O)=O)CC([NH-])C(O)=O

InChI:

InChI=1/C6H10N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/q-2/t3-,4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6168 kcal/mol

Physical Properties
Molecular Weight: 238.288 g/mol	logS: -1.1094	SlogP: -0.16	Reactive groups: 1

Topological Properties
Globularity: 0.0771409	Sterimol/B1: 3.12383	Sterimol/B2: 3.54656	Sterimol/B3: 4.11742
Sterimol/B4: 4.25107	Sterimol/L: 13.313

Surface and Volume Properties
Accessible surface: 414.266	Positive charged surface: 212.16	Negative charged surface: 202.106	Volume: 190.125
Hydrophobic surface: 90.1351	Hydrophilic surface: 324.1309

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	Acid groups: 2	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: no related molecules available.