MMsINC Database Search


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MMsINC code: MMs00845163

Type: Ionized
Formula: C₁₃H₁₆NO₆S-

SMILES:

S(=O)(=O)(NCC1OCCC1)c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C13H17NO6S/c1-19-12-5-4-10(7-11(12)13(15)16)21(17,18)14-8-9-3-2-6-20-9/h4-5,7,9,14H,2-3,6,8H2,1H3,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5382 kcal/mol

Physical Properties
Molecular Weight: 314.338 g/mol	logS: -2.19811	SlogP: -0.484	Reactive groups: 0

Topological Properties
Globularity: 0.0720023	Sterimol/B1: 2.73497	Sterimol/B2: 4.77427	Sterimol/B3: 5.0773
Sterimol/B4: 5.10043	Sterimol/L: 15.5783

Surface and Volume Properties
Accessible surface: 523.718	Positive charged surface: 324.7	Negative charged surface: 199.018	Volume: 266.875
Hydrophobic surface: 342.879	Hydrophilic surface: 180.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

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Parent related molecule:

MMs00845162
CHEMDIV-ZINC00240045