MMsINC Database Search


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MMsINC code: MMs02382577

Type: Ionized
Formula: C₃H₆NO₅S₂-

SMILES:

S(S(=O)(=O)[O-])CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.6497 kcal/mol

Physical Properties
Molecular Weight: 200.215 g/mol	logS: -0.70967	SlogP: -3.4598	Reactive groups: 0

Topological Properties
Globularity: 0.177807	Sterimol/B1: 2.3586	Sterimol/B2: 2.89396	Sterimol/B3: 3.80029
Sterimol/B4: 4.48632	Sterimol/L: 10.3916

Surface and Volume Properties
Accessible surface: 316.286	Positive charged surface: 116.881	Negative charged surface: 199.405	Volume: 134.875
Hydrophobic surface: 46.6698	Hydrophilic surface: 269.6162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 1
Chiral centers: 1

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:

MMs02382576
NCID-ZINC04096920