MMsINC Database Search


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MMsINC code: MMs03937097

Type: Ionized
Formula: C₇H₁₃O₈S-

SMILES:

S(=O)(=O)([O-])CC1OC(O)C(O)C(O)C1OC

InChI:

InChI=1/C7H14O8S/c1-14-6-3(2-16(11,12)13)15-7(10)5(9)4(6)8/h3-10H,2H2,1H3,(H,11,12,13)/p-1/t3-,4-,5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9956 kcal/mol

Physical Properties
Molecular Weight: 257.239 g/mol	logS: 0.61016	SlogP: -3.0144	Reactive groups: 0

Topological Properties
Globularity: 0.209721	Sterimol/B1: 2.18316	Sterimol/B2: 2.41497	Sterimol/B3: 4.47672
Sterimol/B4: 6.55628	Sterimol/L: 11.5085

Surface and Volume Properties
Accessible surface: 396.379	Positive charged surface: 224.308	Negative charged surface: 172.072	Volume: 193.5
Hydrophobic surface: 155.051	Hydrophilic surface: 241.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 3	Basic groups: 0
Chiral centers: 5

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:

MMs03937096
SPECS-ZINC04104919