MMsINC Database Search


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MMsINC code: MMs00357499

Type: Ionized
Formula: C₂₁H₁₅N₂O₃S-

SMILES:

S(CC(=O)[O-])c1nc(cc(-c2ccccc2OC)c1C#N)-c1ccccc1

InChI:

InChI=1/C21H16N2O3S/c1-26-19-10-6-5-9-15(19)16-11-18(14-7-3-2-4-8-14)23-21(17(16)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -6.93856	SlogP: 3.13788	Reactive groups: 0

Topological Properties
Globularity: 0.159429	Sterimol/B1: 2.36005	Sterimol/B2: 4.82318	Sterimol/B3: 7.07226
Sterimol/B4: 8.43375	Sterimol/L: 14.3601

Surface and Volume Properties
Accessible surface: 644.044	Positive charged surface: 334.223	Negative charged surface: 304.758	Volume: 351.5
Hydrophobic surface: 449.306	Hydrophilic surface: 194.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00357498
ASINEX-ZINC04645096