MMsINC Database Search


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MMsINC code: MMs03217629

Type: Ionized
Formula: C₁₀H₈NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(c1)cccc2N

InChI:

InChI=1/C10H9NO4S/c11-8-3-1-2-6-4-7(16(13,14)15)5-9(12)10(6)8/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)=50.9539 kcal/mol

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

Topological Properties
Globularity: 0.0196604	Sterimol/B1: 2.5629	Sterimol/B2: 2.65874	Sterimol/B3: 3.22943
Sterimol/B4: 6.55291	Sterimol/L: 11.6923

Surface and Volume Properties
Accessible surface: 389.713	Positive charged surface: 171.025	Negative charged surface: 208.124	Volume: 189
Hydrophobic surface: 190.879	Hydrophilic surface: 198.834

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

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Parent related molecule:

MMs03217628
PUBCHEM-ZINC05162163