MMsINC Database Search


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MMsINC code: MMs03217514

Type: Ionized
Formula: C₁₀H₈NO₅S-

SMILES:

S(=O)(=O)([O-])CC1=CC(Oc2c1ccc(N)c2)=O

InChI:

InChI=1/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4H,5,11H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2028 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -2.59354	SlogP: 0.1164	Reactive groups: 0

Topological Properties
Globularity: 0.0595046	Sterimol/B1: 2.57798	Sterimol/B2: 2.78523	Sterimol/B3: 3.7186
Sterimol/B4: 7.06672	Sterimol/L: 11.9918

Surface and Volume Properties
Accessible surface: 412.161	Positive charged surface: 197.102	Negative charged surface: 215.059	Volume: 199.5
Hydrophobic surface: 176.935	Hydrophilic surface: 235.226

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:

MMs03217513
PUBCHEM-ZINC05162050