MMsINC Database Search


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MMsINC code: MMs02317261

Type: Ionized
Formula: C₁₀H₈NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(cc(N)cc2)c1

InChI:

InChI=1/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2071 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.74328	SlogP: 1.0317	Reactive groups: 0

Topological Properties
Globularity: 0.0185603	Sterimol/B1: 3.01173	Sterimol/B2: 3.08114	Sterimol/B3: 4.08439
Sterimol/B4: 4.55257	Sterimol/L: 12.6165

Surface and Volume Properties
Accessible surface: 399.54	Positive charged surface: 169.382	Negative charged surface: 219.326	Volume: 191.875
Hydrophobic surface: 180.351	Hydrophilic surface: 219.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02317260
NCID-ZINC01683639