MMsINC Database Search


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MMsINC code: MMs00913785

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)Nc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-15-9-10-16(2)19(12-15)24-22(26)14-25-13-18(17-6-3-4-7-20(17)25)23(27)21-8-5-11-28-21/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.419 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.07909	SlogP: 5.45574	Reactive groups: 0

Topological Properties
Globularity: 0.140699	Sterimol/B1: 2.39358	Sterimol/B2: 3.61704	Sterimol/B3: 6.75003
Sterimol/B4: 9.31291	Sterimol/L: 16.1569

Surface and Volume Properties
Accessible surface: 666.535	Positive charged surface: 347.838	Negative charged surface: 313.407	Volume: 371.875
Hydrophobic surface: 602.616	Hydrophilic surface: 63.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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.