MMsINC Database Search


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

MMsINC code: MMs02368933

Type: Neutral
Formula: C₈H₁₂O₆S

SMILES:

S(C(CC(O)=O)C(O)=O)C(CC)C(O)=O

InChI:

InChI=1/C8H12O6S/c1-2-4(7(11)12)15-5(8(13)14)3-6(9)10/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.331 kcal/mol

Physical Properties
Molecular Weight: 236.244 g/mol	logS: -0.98084	SlogP: 0.5107	Reactive groups: 0

Topological Properties
Globularity: 0.0987174	Sterimol/B1: 2.12695	Sterimol/B2: 2.9073	Sterimol/B3: 2.94462
Sterimol/B4: 7.25953	Sterimol/L: 10.9142

Surface and Volume Properties
Accessible surface: 411.548	Positive charged surface: 252.139	Negative charged surface: 159.409	Volume: 194.375
Hydrophobic surface: 144.801	Hydrophilic surface: 266.747

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02368934
NCID-ZINC01764311