MMsINC Database Search


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MMsINC code: MMs02886133

Type: Neutral
Formula: C₈H₉NO₅S

SMILES:

S(Oc1ccc(NC(=O)C)cc1)(O)(=O)=O

InChI:

InChI=1/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0822 kcal/mol

Physical Properties
Molecular Weight: 231.228 g/mol	logS: -1.77718	SlogP: 0.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0412554	Sterimol/B1: 2.9305	Sterimol/B2: 2.99264	Sterimol/B3: 3.76307
Sterimol/B4: 3.83634	Sterimol/L: 13.8089

Surface and Volume Properties
Accessible surface: 399.153	Positive charged surface: 203.699	Negative charged surface: 195.454	Volume: 181
Hydrophobic surface: 216.322	Hydrophilic surface: 182.831

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02886134
PUBCHEM-ZINC02382375