MMsINC Database Search


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MMsINC code: MMs03147429

Type: Neutral
Formula: C₈H₁₁NO₅S

SMILES:

S(Oc1cc(ccc1O)CCN)(O)(=O)=O

InChI:

InChI=1/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.655 kcal/mol

Physical Properties
Molecular Weight: 233.244 g/mol	logS: -0.93217	SlogP: -0.49073	Reactive groups: 0

Topological Properties
Globularity: 0.0742986	Sterimol/B1: 2.50163	Sterimol/B2: 3.14486	Sterimol/B3: 3.38899
Sterimol/B4: 5.80135	Sterimol/L: 12.6091

Surface and Volume Properties
Accessible surface: 409.073	Positive charged surface: 237.837	Negative charged surface: 171.236	Volume: 186
Hydrophobic surface: 173.659	Hydrophilic surface: 235.414

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.