MMsINC Database Search


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MMsINC code: MMs03092071

Type: Neutral
Formula: C₆H₁₁NO₇S₂

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)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6024 kcal/mol

Physical Properties
Molecular Weight: 273.286 g/mol	logS: 0.36612	SlogP: -2.8517	Reactive groups: 0

Topological Properties
Globularity: 0.130622	Sterimol/B1: 2.99153	Sterimol/B2: 3.06893	Sterimol/B3: 3.92358
Sterimol/B4: 6.54649	Sterimol/L: 11.6067

Surface and Volume Properties
Accessible surface: 414.896	Positive charged surface: 203.344	Negative charged surface: 211.552	Volume: 192.5
Hydrophobic surface: 120.144	Hydrophilic surface: 294.752

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03092072
PUBCHEM-ZINC04110714