MMsINC Database Search


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MMsINC code: MMs00173710

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c25-21(23-13-16-7-2-1-3-8-16)15-24-14-18(17-9-4-5-10-19(17)24)22(26)20-11-6-12-27-20/h1-12,14H,13,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8701 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -5.38874	SlogP: 4.783	Reactive groups: 0

Topological Properties
Globularity: 0.0263671	Sterimol/B1: 3.00381	Sterimol/B2: 3.47012	Sterimol/B3: 5.57301
Sterimol/B4: 7.84344	Sterimol/L: 18.0531

Surface and Volume Properties
Accessible surface: 648.581	Positive charged surface: 330.397	Negative charged surface: 313.096	Volume: 355.75
Hydrophobic surface: 563.467	Hydrophilic surface: 85.114

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.