MMsINC Database Search


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MMsINC code: MMs00242756

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C23H19N3O2S/c27-23(25-16-21-7-4-14-29-21)17-8-13-22(24-15-17)26-18-9-11-20(12-10-18)28-19-5-2-1-3-6-19/h1-15H,16H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8447 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -5.56173	SlogP: 5.8754	Reactive groups: 0

Topological Properties
Globularity: 0.0423336	Sterimol/B1: 2.57638	Sterimol/B2: 4.89685	Sterimol/B3: 5.23951
Sterimol/B4: 7.74564	Sterimol/L: 18.9583

Surface and Volume Properties
Accessible surface: 706.907	Positive charged surface: 391.465	Negative charged surface: 315.442	Volume: 381.5
Hydrophobic surface: 629.875	Hydrophilic surface: 77.032

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.