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MMsINC code: MMs03538267

Type: Neutral
Formula: C₇H₇NO₆S

SMILES:

S(O)(=O)(=O)Cc1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C7H7NO6S/c9-7-2-1-6(8(10)11)3-5(7)4-15(12,13)14/h1-3,9H,4H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.856 kcal/mol

Physical Properties
Molecular Weight: 233.2 g/mol	logS: -1.80727	SlogP: 0.3889	Reactive groups: 0

Topological Properties
Globularity: 0.0859366	Sterimol/B1: 2.89789	Sterimol/B2: 3.2228	Sterimol/B3: 3.50943
Sterimol/B4: 5.35958	Sterimol/L: 11.9473

Surface and Volume Properties
Accessible surface: 376.349	Positive charged surface: 157.292	Negative charged surface: 219.056	Volume: 171.25
Hydrophobic surface: 147.047	Hydrophilic surface: 229.302

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

MMs03538268
PUBCHEM-ZINC06092157