MMsINC Database Search


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MMsINC code: MMs03618530

Type: Ionized
Formula: C₁₆H₁₁N₂O₃S-

SMILES:

s1ccc(C)c1\C=C(/C(=O)Nc1cc(ccc1)C(=O)[O-])\C#N

InChI:

InChI=1/C16H12N2O3S/c1-10-5-6-22-14(10)8-12(9-17)15(19)18-13-4-2-3-11(7-13)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/p-1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5741 kcal/mol

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

Topological Properties
Globularity: 0.210713	Sterimol/B1: 2.40508	Sterimol/B2: 5.246	Sterimol/B3: 5.80428
Sterimol/B4: 6.25735	Sterimol/L: 13.1832

Surface and Volume Properties
Accessible surface: 516.512	Positive charged surface: 216.539	Negative charged surface: 299.973	Volume: 280.625
Hydrophobic surface: 326.597	Hydrophilic surface: 189.915

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:

MMs03618529
PUBCHEM-ZINC06223469