MMsINC Database Search


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

MMsINC code: MMs02399596

Type: Neutral
Formula: C₇H₁₄O₈S

SMILES:

S(OC1C(O)C(OC(O)C1O)CO)(=O)(=O)C

InChI:

InChI=1/C7H14O8S/c1-16(12,13)15-6-4(9)3(2-8)14-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2266 kcal/mol

Physical Properties
Molecular Weight: 258.247 g/mol	logS: 0.68168	SlogP: -3.2375	Reactive groups: 0

Topological Properties
Globularity: 0.181768	Sterimol/B1: 3.25954	Sterimol/B2: 4.00896	Sterimol/B3: 4.11701
Sterimol/B4: 5.00977	Sterimol/L: 12.2887

Surface and Volume Properties
Accessible surface: 413.18	Positive charged surface: 253.23	Negative charged surface: 159.95	Volume: 196.5
Hydrophobic surface: 152.576	Hydrophilic surface: 260.604

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02399597
NCID-ZINC04743670