MMsINC Database Search


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MMsINC code: MMs00915188

Type: Ionized
Formula: C₁₄H₈NO₂S-

SMILES:

s1c2cc(ccc2nc1-c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H9NO2S/c16-14(17)10-6-7-11-12(8-10)18-13(15-11)9-4-2-1-3-5-9/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8939 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -4.9855	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 1.28736e-06	Sterimol/B1: 2.18293	Sterimol/B2: 2.18707	Sterimol/B3: 3.77417
Sterimol/B4: 4.15104	Sterimol/L: 15.7781

Surface and Volume Properties
Accessible surface: 455.072	Positive charged surface: 196.967	Negative charged surface: 258.106	Volume: 227
Hydrophobic surface: 339.699	Hydrophilic surface: 115.373

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

MMs00915187
CHEMDIV-ZINC03656650