MMsINC Database Search


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MMsINC code: MMs02497646

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)=42.3006 kcal/mol

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

Topological Properties
Globularity: 0.110318	Sterimol/B1: 3.13273	Sterimol/B2: 3.38666	Sterimol/B3: 5.44122
Sterimol/B4: 5.44791	Sterimol/L: 12.4345

Surface and Volume Properties
Accessible surface: 469.119	Positive charged surface: 280.584	Negative charged surface: 188.535	Volume: 227.125
Hydrophobic surface: 232.847	Hydrophilic surface: 236.272

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:

MMs02497645
NCID-ZINC05785248