MMsINC Database Search


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MMsINC code: MMs02315323

Type: Ionized
Formula: C₁₃H₁₇O₇S-

SMILES:

S(=O)(=O)([O-])CCC(OCC(O)COc1ccccc1C)=O

InChI:

InChI=1/C13H18O7S/c1-10-4-2-3-5-12(10)19-8-11(14)9-20-13(15)6-7-21(16,17)18/h2-5,11,14H,6-9H2,1H3,(H,16,17,18)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8637 kcal/mol

Physical Properties
Molecular Weight: 317.338 g/mol	logS: -1.77535	SlogP: 0.21322	Reactive groups: 1

Topological Properties
Globularity: 0.0247676	Sterimol/B1: 2.09642	Sterimol/B2: 3.40969	Sterimol/B3: 3.5576
Sterimol/B4: 6.73816	Sterimol/L: 19.1168

Surface and Volume Properties
Accessible surface: 559.871	Positive charged surface: 302.953	Negative charged surface: 256.917	Volume: 273
Hydrophobic surface: 366.742	Hydrophilic surface: 193.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02315322
NCID-ZINC01681382