MMsINC Database Search


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MMsINC code: MMs03206609

Type: Neutral
Formula: C₆H₁₂N₂O₄S₃

SMILES:

S(SSCC(N)C(O)=O)CC(N)C(O)=O

InChI:

InChI=1/C6H12N2O4S3/c7-3(5(9)10)1-13-15-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3187 kcal/mol

Physical Properties
Molecular Weight: 272.37 g/mol	logS: -2.16442	SlogP: -0.1602	Reactive groups: 1

Topological Properties
Globularity: 0.0439917	Sterimol/B1: 2.28038	Sterimol/B2: 3.04262	Sterimol/B3: 3.72955
Sterimol/B4: 4.60192	Sterimol/L: 15.816

Surface and Volume Properties
Accessible surface: 451.577	Positive charged surface: 267.912	Negative charged surface: 172.019	Volume: 215.625
Hydrophobic surface: 115.474	Hydrophilic surface: 336.103

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

MMs03206610
PUBCHEM-ZINC05131738