MMsINC Database Search


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MMsINC code: MMs03659976

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5817 kcal/mol

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

Topological Properties
Globularity: 0.0422346	Sterimol/B1: 2.82434	Sterimol/B2: 3.18732	Sterimol/B3: 3.21127
Sterimol/B4: 4.36312	Sterimol/L: 14.8772

Surface and Volume Properties
Accessible surface: 427.944	Positive charged surface: 274.505	Negative charged surface: 153.439	Volume: 198.875
Hydrophobic surface: 107.598	Hydrophilic surface: 320.346

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.