MMsINC Database Search


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MMsINC code: MMs03451601

Type: Ionized
Formula: C₁₀H₈NO₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(c(N)ccc2)c(O)cc1

InChI:

InChI=1/C10H9NO4S/c11-7-3-1-2-6-9(16(13,14)15)5-4-8(12)10(6)7/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)=56.3504 kcal/mol

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

Topological Properties
Globularity: 0.0239516	Sterimol/B1: 2.56949	Sterimol/B2: 3.04873	Sterimol/B3: 3.04918
Sterimol/B4: 7.44697	Sterimol/L: 11.5182

Surface and Volume Properties
Accessible surface: 379.441	Positive charged surface: 169.843	Negative charged surface: 200.228	Volume: 194.125
Hydrophobic surface: 192.933	Hydrophilic surface: 186.508

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:

MMs03451600
PUBCHEM-ZINC05933703