MMsINC Database Search


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MMsINC code: MMs03660000

Type: Neutral
Formula: C₆H₁₃N₂O₄S₂+

SMILES:

[SH+](SCC(N)C(O)=O)CC(N)C(O)=O

InChI:

InChI=1/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/p+1/t3-,4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7003 kcal/mol

Physical Properties
Molecular Weight: 241.312 g/mol	logS: -0.92682	SlogP: -1.7267	Reactive groups: 0

Topological Properties
Globularity: 0.0819693	Sterimol/B1: 2.86007	Sterimol/B2: 2.99628	Sterimol/B3: 3.54149
Sterimol/B4: 4.11566	Sterimol/L: 14.5425

Surface and Volume Properties
Accessible surface: 434.237	Positive charged surface: 280.224	Negative charged surface: 154.013	Volume: 197.5
Hydrophobic surface: 110.3	Hydrophilic surface: 323.937

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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.