MMsINC Database Search


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MMsINC code: MMs03103010

Type: Ionized
Formula: C₂₃H₁₉N₄OS+

SMILES:

s1c2c(CC[NH+](C2)Cc2ccccc2)c(C#N)c1NC(=O)c1ccc(cc1)C#N

InChI:

InChI=1/C23H18N4OS/c24-12-16-6-8-18(9-7-16)22(28)26-23-20(13-25)19-10-11-27(15-21(19)29-23)14-17-4-2-1-3-5-17/h1-9H,10-11,14-15H2,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7338 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -5.97349	SlogP: 3.41774	Reactive groups: 0

Topological Properties
Globularity: 0.0495498	Sterimol/B1: 2.39334	Sterimol/B2: 3.29263	Sterimol/B3: 4.46994
Sterimol/B4: 8.71735	Sterimol/L: 20.7254

Surface and Volume Properties
Accessible surface: 687.184	Positive charged surface: 387.222	Negative charged surface: 299.962	Volume: 385
Hydrophobic surface: 485.796	Hydrophilic surface: 201.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs03103009
PUBCHEM-ZINC04223592