MMsINC Database Search


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MMsINC code: MMs02305772

Type: Ionized
Formula: C₁₀H₆NO₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c([N+](=O)[O-])ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4788 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -4.17458	SlogP: 1.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0297637	Sterimol/B1: 2.59808	Sterimol/B2: 2.69284	Sterimol/B3: 3.18731
Sterimol/B4: 6.28056	Sterimol/L: 11.6691

Surface and Volume Properties
Accessible surface: 402.817	Positive charged surface: 111.388	Negative charged surface: 280.615	Volume: 192.375
Hydrophobic surface: 210.367	Hydrophilic surface: 192.45

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02305771
NCID-ZINC01669717