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MMsINC code: MMs03092072

Type: Ionized
Formula: C₆H₉NO₇S₂-2

SMILES:

S(=O)(=O)([O-])C1CS(=O)(=O)CC1NCC(=O)[O-]

InChI:

InChI=1/C6H11NO7S2/c8-6(9)1-7-4-2-15(10,11)3-5(4)16(12,13)14/h4-5,7H,1-3H2,(H,8,9)(H,12,13,14)/p-2/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6674 kcal/mol

Physical Properties
Molecular Weight: 271.27 g/mol	logS: 0.03415	SlogP: -3.9633	Reactive groups: 0

Topological Properties
Globularity: 0.136709	Sterimol/B1: 2.56625	Sterimol/B2: 2.8664	Sterimol/B3: 3.5076
Sterimol/B4: 6.32752	Sterimol/L: 10.9565

Surface and Volume Properties
Accessible surface: 397.205	Positive charged surface: 144.537	Negative charged surface: 252.668	Volume: 185.375
Hydrophobic surface: 119.527	Hydrophilic surface: 277.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 5	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:

MMs03092071
PUBCHEM-ZINC04110714