MMsINC Database Search


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MMsINC code: MMs02922785

Type: Neutral
Formula: C₁₆H₁₂N₂O₃S

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)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2642 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -4.18419	SlogP: 3.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0732693	Sterimol/B1: 2.29127	Sterimol/B2: 4.79543	Sterimol/B3: 5.01806
Sterimol/B4: 5.97639	Sterimol/L: 13.9565

Surface and Volume Properties
Accessible surface: 531.165	Positive charged surface: 278.535	Negative charged surface: 252.63	Volume: 279.5
Hydrophobic surface: 366.39	Hydrophilic surface: 164.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02922786
PUBCHEM-ZINC02777385