MMsINC Database Search


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MMsINC code: MMs03260320

Type: Ionized
Formula: C₆H₁₁N₂O₆S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C6H12N2O6S/c7-4(6(11)12)1-2-15(13,14)8-3-5(9)10/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.07353 kcal/mol

Physical Properties
Molecular Weight: 239.228 g/mol	logS: 0.21968	SlogP: -5.5938	Reactive groups: 0

Topological Properties
Globularity: 0.106074	Sterimol/B1: 2.9708	Sterimol/B2: 3.49683	Sterimol/B3: 3.81151
Sterimol/B4: 4.60659	Sterimol/L: 12.5053

Surface and Volume Properties
Accessible surface: 403.002	Positive charged surface: 202.016	Negative charged surface: 200.986	Volume: 183.75
Hydrophobic surface: 94.2156	Hydrophilic surface: 308.7864

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03260319
PUBCHEM-ZINC05410814