MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02497652

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)=40.9314 kcal/mol

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

Topological Properties
Globularity: 0.140007	Sterimol/B1: 3.14845	Sterimol/B2: 3.61886	Sterimol/B3: 5.56924
Sterimol/B4: 5.82059	Sterimol/L: 11.8366

Surface and Volume Properties
Accessible surface: 460.19	Positive charged surface: 271.831	Negative charged surface: 188.358	Volume: 227.125
Hydrophobic surface: 214.064	Hydrophilic surface: 246.126

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:

MMs02497651
NCID-ZINC05785257