MMsINC Database Search


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MMsINC code: MMs02250054

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.5093 kcal/mol

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

Topological Properties
Globularity: 0.103517	Sterimol/B1: 3.49833	Sterimol/B2: 3.56214	Sterimol/B3: 3.8179
Sterimol/B4: 4.91575	Sterimol/L: 12.3288

Surface and Volume Properties
Accessible surface: 403.38	Positive charged surface: 199.915	Negative charged surface: 203.465	Volume: 184.5
Hydrophobic surface: 92.4051	Hydrophilic surface: 310.9749

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:

MMs02250053
NCID-ZINC01595851