MMsINC Database Search


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MMsINC code: MMs03206606

Type: Ionized
Formula: C₅H₈NO₄S₂-

SMILES:

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

InChI:

InChI=1/C5H9NO4S2/c6-3(5(9)10)1-11-12-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.363 kcal/mol

Physical Properties
Molecular Weight: 210.254 g/mol	logS: -1.86577	SlogP: -3.5219	Reactive groups: 1

Topological Properties
Globularity: 0.117468	Sterimol/B1: 2.36195	Sterimol/B2: 3.1642	Sterimol/B3: 3.94222
Sterimol/B4: 4.73904	Sterimol/L: 10.8336

Surface and Volume Properties
Accessible surface: 348.306	Positive charged surface: 151.779	Negative charged surface: 196.527	Volume: 161.625
Hydrophobic surface: 86.0934	Hydrophilic surface: 262.2126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs03206605
PUBCHEM-ZINC05131736