MMsINC Database Search


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MMsINC code: MMs00519261

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)NC1CCCCCC1)cccc2

InChI:

InChI=1/C22H24N2O2S/c25-21(23-16-8-3-1-2-4-9-16)15-24-14-18(17-10-5-6-11-19(17)24)22(26)20-12-7-13-27-20/h5-7,10-14,16H,1-4,8-9,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.608 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.6072	SlogP: 5.0392	Reactive groups: 0

Topological Properties
Globularity: 0.0816314	Sterimol/B1: 2.67319	Sterimol/B2: 3.19057	Sterimol/B3: 4.80151
Sterimol/B4: 10.6152	Sterimol/L: 16.707

Surface and Volume Properties
Accessible surface: 649.781	Positive charged surface: 379.325	Negative charged surface: 264.612	Volume: 368.125
Hydrophobic surface: 577.43	Hydrophilic surface: 72.351

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.