MMsINC Database Search


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MMsINC code: MMs03537624

Type: Neutral
Formula: C₈H₇NO₅S

SMILES:

S(Oc1cc2[nH]ccc2cc1O)(O)(=O)=O

InChI:

InChI=1/C8H7NO5S/c10-7-3-5-1-2-9-6(5)4-8(7)14-15(11,12)13/h1-4,9-10H,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1655 kcal/mol

Physical Properties
Molecular Weight: 229.212 g/mol	logS: -1.49568	SlogP: 0.4894	Reactive groups: 0

Topological Properties
Globularity: 0.0554997	Sterimol/B1: 2.67078	Sterimol/B2: 3.15568	Sterimol/B3: 3.7047
Sterimol/B4: 4.30379	Sterimol/L: 12.2235

Surface and Volume Properties
Accessible surface: 376.469	Positive charged surface: 173.957	Negative charged surface: 197.498	Volume: 171.25
Hydrophobic surface: 158.072	Hydrophilic surface: 218.397

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03537625
PUBCHEM-ZINC06091596