MMsINC Database Search


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MMsINC code: MMs03206610

Type: Ionized
Formula: C₆H₁₀N₂O₄S₃-2

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)/p-2/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5618 kcal/mol

Physical Properties
Molecular Weight: 270.354 g/mol	logS: -2.68532	SlogP: -2.8296	Reactive groups: 1

Topological Properties
Globularity: 0.0419835	Sterimol/B1: 2.69094	Sterimol/B2: 3.12722	Sterimol/B3: 3.80956
Sterimol/B4: 4.34758	Sterimol/L: 14.8653

Surface and Volume Properties
Accessible surface: 440.062	Positive charged surface: 190.892	Negative charged surface: 227.056	Volume: 209.5
Hydrophobic surface: 117.192	Hydrophilic surface: 322.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03206609
PUBCHEM-ZINC05131738