MMsINC Database Search


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MMsINC code: MMs03585857

Type: Neutral
Formula: C₆H₁₁N₂O₄S₂-

SMILES:

[SH+](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/p+1/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6156 kcal/mol

Physical Properties
Molecular Weight: 239.296 g/mol	logS: -0.9756	SlogP: -1.0783	Reactive groups: 0

Topological Properties
Globularity: 0.0419188	Sterimol/B1: 2.85374	Sterimol/B2: 3.19729	Sterimol/B3: 3.20058
Sterimol/B4: 4.42286	Sterimol/L: 14.8722

Surface and Volume Properties
Accessible surface: 423.156	Positive charged surface: 240.652	Negative charged surface: 182.505	Volume: 194.125
Hydrophobic surface: 113.272	Hydrophilic surface: 309.884

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 1
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.