MMsINC Database Search


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MMsINC code: MMs00239791

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C23H19N3O2S/c27-23(25-16-20-8-5-15-29-20)21-9-4-14-24-22(21)26-17-10-12-19(13-11-17)28-18-6-2-1-3-7-18/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)=108.051 kcal/mol

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

Topological Properties
Globularity: 0.057061	Sterimol/B1: 2.35167	Sterimol/B2: 2.51962	Sterimol/B3: 5.53375
Sterimol/B4: 6.84284	Sterimol/L: 22.0241

Surface and Volume Properties
Accessible surface: 693.289	Positive charged surface: 387.238	Negative charged surface: 306.051	Volume: 378.25
Hydrophobic surface: 636.563	Hydrophilic surface: 56.726

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.