MMsINC Database Search


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MMsINC code: MMs02857499

Type: Ionized
Formula: C₉H₆NO₄S-

SMILES:

S(=O)(=O)([O-])c1c2ncccc2c(O)cc1

InChI:

InChI=1/C9H7NO4S/c11-7-3-4-8(15(12,13)14)9-6(7)2-1-5-10-9/h1-5,11H,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7944 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.73306	SlogP: 0.8445	Reactive groups: 0

Topological Properties
Globularity: 0.0338353	Sterimol/B1: 2.95362	Sterimol/B2: 3.15441	Sterimol/B3: 3.47864
Sterimol/B4: 5.96349	Sterimol/L: 10.9111

Surface and Volume Properties
Accessible surface: 368.226	Positive charged surface: 161.537	Negative charged surface: 201.389	Volume: 174.375
Hydrophobic surface: 206.897	Hydrophilic surface: 161.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02857498
PUBCHEM-ZINC02024037