MMsINC Database Search


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MMsINC code: MMs03026883

Type: Neutral
Formula: C₇H₇NO₆S

SMILES:

S(Oc1ccc(N)cc1C(O)=O)(O)(=O)=O

InChI:

InChI=1/C7H7NO6S/c8-4-1-2-6(14-15(11,12)13)5(3-4)7(9)10/h1-3H,8H2,(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)=39.9945 kcal/mol

Physical Properties
Molecular Weight: 233.2 g/mol	logS: -1.25801	SlogP: -0.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0760905	Sterimol/B1: 2.56013	Sterimol/B2: 2.77843	Sterimol/B3: 3.17283
Sterimol/B4: 6.4229	Sterimol/L: 11.1416

Surface and Volume Properties
Accessible surface: 369.879	Positive charged surface: 196.462	Negative charged surface: 173.417	Volume: 167.25
Hydrophobic surface: 110.719	Hydrophilic surface: 259.16

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03026884
PUBCHEM-ZINC03629090