MMsINC Database Search


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MMsINC code: MMs02399597

Type: Ionized
Formula: C₇H₁₃O₈S-

SMILES:

S(OC1C([O-])C(OC(CO)C1O)O)(=O)(=O)C

InChI:

InChI=1/C7H13O8S/c1-16(12,13)15-6-4(9)3(2-8)14-7(11)5(6)10/h3-9,11H,2H2,1H3/q-1/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)=24.5821 kcal/mol

Physical Properties
Molecular Weight: 257.239 g/mol	logS: 0.61016	SlogP: -2.7993	Reactive groups: 0

Topological Properties
Globularity: 0.151255	Sterimol/B1: 3.57194	Sterimol/B2: 3.99689	Sterimol/B3: 4.08391
Sterimol/B4: 4.73714	Sterimol/L: 11.9444

Surface and Volume Properties
Accessible surface: 400.065	Positive charged surface: 213.184	Negative charged surface: 186.881	Volume: 193
Hydrophobic surface: 183.297	Hydrophilic surface: 216.768

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 1	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:

MMs02399596
NCID-ZINC04743670