MMsINC Database Search


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MMsINC code: MMs03787241

Type: Ionized
Formula: C₁₀H₆NO₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cccc2)c(O)c1N=O

InChI:

InChI=1/C10H7NO5S/c12-10-7-4-2-1-3-6(7)5-8(9(10)11-13)17(14,15)16/h1-5,12H,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9041 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -3.47934	SlogP: 1.8474	Reactive groups: 0

Topological Properties
Globularity: 0.0237284	Sterimol/B1: 2.94106	Sterimol/B2: 3.16065	Sterimol/B3: 3.53408
Sterimol/B4: 5.61311	Sterimol/L: 11.5161

Surface and Volume Properties
Accessible surface: 390.857	Positive charged surface: 124.836	Negative charged surface: 255.482	Volume: 193.75
Hydrophobic surface: 244.428	Hydrophilic surface: 146.429

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

MMs03787240
PUBCHEM-ZINC06536355