MMsINC Database Search


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MMsINC code: MMs00179936

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)NC(C)c1ccccc1)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-16(17-8-3-2-4-9-17)24-22(26)15-25-14-19(18-10-5-6-11-20(18)25)23(27)21-12-7-13-28-21/h2-14,16H,15H2,1H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.002 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.71595	SlogP: 5.1731	Reactive groups: 0

Topological Properties
Globularity: 0.0542947	Sterimol/B1: 2.32594	Sterimol/B2: 4.27057	Sterimol/B3: 5.13779
Sterimol/B4: 8.80349	Sterimol/L: 18.3651

Surface and Volume Properties
Accessible surface: 663.709	Positive charged surface: 336.52	Negative charged surface: 321.935	Volume: 374
Hydrophobic surface: 575.91	Hydrophilic surface: 87.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.