MMsINC Database Search


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MMsINC code: MMs03538268

Type: Ionized
Formula: C₇H₆NO₆S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0384 kcal/mol

Physical Properties
Molecular Weight: 232.192 g/mol	logS: -1.87879	SlogP: 0.612	Reactive groups: 0

Topological Properties
Globularity: 0.0734689	Sterimol/B1: 3.12742	Sterimol/B2: 3.3711	Sterimol/B3: 3.58462
Sterimol/B4: 5.27715	Sterimol/L: 11.9996

Surface and Volume Properties
Accessible surface: 362.229	Positive charged surface: 117.638	Negative charged surface: 244.591	Volume: 165.375
Hydrophobic surface: 148.985	Hydrophilic surface: 213.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03538267
PUBCHEM-ZINC06092157