MMsINC Database Search


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MMsINC code: MMs02940851

Type: Ionized
Formula: C₁₄H₁₀NO₃S-

SMILES:

s1cccc1C(=O)\C=C\Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H11NO3S/c16-12(13-6-3-9-19-13)7-8-15-11-5-2-1-4-10(11)14(17)18/h1-9,15H,(H,17,18)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.046 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.58968	SlogP: 1.9201	Reactive groups: 1

Topological Properties
Globularity: 1.01341e-07	Sterimol/B1: 2.18273	Sterimol/B2: 2.18727	Sterimol/B3: 3.5307
Sterimol/B4: 5.8388	Sterimol/L: 16.4045

Surface and Volume Properties
Accessible surface: 486.62	Positive charged surface: 194.428	Negative charged surface: 292.192	Volume: 247.75
Hydrophobic surface: 366.781	Hydrophilic surface: 119.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02940849
PUBCHEM-ZINC02855617