MMsINC Database Search


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MMsINC code: MMs00998793

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CNc1cc2c(nc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O2S/c1-17-10-12-21(13-11-17)29(27,28)26-23-9-5-3-7-19(23)15-24-20-14-18-6-2-4-8-22(18)25-16-20/h2-14,16,24,26H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7428 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -5.67354	SlogP: 5.22252	Reactive groups: 0

Topological Properties
Globularity: 0.135454	Sterimol/B1: 2.38137	Sterimol/B2: 3.11333	Sterimol/B3: 6.63458
Sterimol/B4: 9.50414	Sterimol/L: 16.0902

Surface and Volume Properties
Accessible surface: 637.773	Positive charged surface: 353.108	Negative charged surface: 279.52	Volume: 377.875
Hydrophobic surface: 532.904	Hydrophilic surface: 104.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.