MMsINC Database Search


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MMsINC code: MMs03493733

Type: Neutral
Formula: C₉H₉NO₅S

SMILES:

S(Oc1cc2c([nH]cc2)cc1OC)(O)(=O)=O

InChI:

InChI=1/C9H9NO5S/c1-14-8-5-7-6(2-3-10-7)4-9(8)15-16(11,12)13/h2-5,10H,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7627 kcal/mol

Physical Properties
Molecular Weight: 243.239 g/mol	logS: -1.90801	SlogP: 0.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0631343	Sterimol/B1: 2.02872	Sterimol/B2: 2.76322	Sterimol/B3: 3.07975
Sterimol/B4: 7.66339	Sterimol/L: 12.2063

Surface and Volume Properties
Accessible surface: 409.383	Positive charged surface: 223.969	Negative charged surface: 179.821	Volume: 190.75
Hydrophobic surface: 222.601	Hydrophilic surface: 186.782

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

MMs03493734
PUBCHEM-ZINC06017901