MMsINC Database Search


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MMsINC code: MMs02922786

Type: Ionized
Formula: C₁₆H₁₁N₂O₃S-

SMILES:

s1ccc(C)c1\C=C(/C(=O)Nc1ccccc1C(=O)[O-])\C#N

InChI:

InChI=1/C16H12N2O3S/c1-10-6-7-22-14(10)8-11(9-17)15(19)18-13-5-3-2-4-12(13)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/p-1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7144 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.44464	SlogP: 1.9657	Reactive groups: 0

Topological Properties
Globularity: 0.364941	Sterimol/B1: 2.27532	Sterimol/B2: 5.2436	Sterimol/B3: 6.36932
Sterimol/B4: 6.90351	Sterimol/L: 11.6959

Surface and Volume Properties
Accessible surface: 503.834	Positive charged surface: 221.476	Negative charged surface: 282.358	Volume: 281.875
Hydrophobic surface: 341.042	Hydrophilic surface: 162.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02922785
PUBCHEM-ZINC02777385