MMsINC Database Search


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MMsINC code: MMs02497648

Type: Ionized
Formula: C₉H₁₇O₈S-

SMILES:

S(=O)(=O)([O-])CC1OC(OCCC)C(O)C(O)C1O

InChI:

InChI=1/C9H18O8S/c1-2-3-16-9-8(12)7(11)6(10)5(17-9)4-18(13,14)15/h5-12H,2-4H2,1H3,(H,13,14,15)/p-1/t5-,6+,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0927 kcal/mol

Physical Properties
Molecular Weight: 285.293 g/mol	logS: 0.08118	SlogP: -2.2342	Reactive groups: 0

Topological Properties
Globularity: 0.0847784	Sterimol/B1: 3.34268	Sterimol/B2: 3.50611	Sterimol/B3: 4.59561
Sterimol/B4: 6.20075	Sterimol/L: 13.6121

Surface and Volume Properties
Accessible surface: 474.673	Positive charged surface: 281.394	Negative charged surface: 193.279	Volume: 228.875
Hydrophobic surface: 223.787	Hydrophilic surface: 250.886

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

search links for this molecule:

Parent related molecule:

MMs02497647
NCID-ZINC05785251