MMsINC Database Search


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MMsINC code: MMs02893819

Type: Ionized
Formula: C₁₀H₈NO₂S-

SMILES:

s1cc(c2c1cccc2)C(N)C(=O)[O-]

InChI:

InChI=1/C10H9NO2S/c11-9(10(12)13)7-5-14-8-4-2-1-3-6(7)8/h1-5,9H,11H2,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.43 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.80652	SlogP: 0.7465	Reactive groups: 0

Topological Properties
Globularity: 0.0777652	Sterimol/B1: 2.47081	Sterimol/B2: 3.32557	Sterimol/B3: 3.58893
Sterimol/B4: 6.15632	Sterimol/L: 12.0745

Surface and Volume Properties
Accessible surface: 374.766	Positive charged surface: 161.5	Negative charged surface: 208.133	Volume: 182.625
Hydrophobic surface: 247.166	Hydrophilic surface: 127.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02893818
PUBCHEM-ZINC02527697