MMsINC Database Search


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MMsINC code: MMs00804147

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2S/c1-16-9-11-17(12-10-16)26-15-20(24)22-19-8-4-3-7-18(19)21(25)23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4137 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.67092	SlogP: 4.35192	Reactive groups: 0

Topological Properties
Globularity: 0.036059	Sterimol/B1: 3.62428	Sterimol/B2: 3.81698	Sterimol/B3: 4.02471
Sterimol/B4: 8.3374	Sterimol/L: 17.6396

Surface and Volume Properties
Accessible surface: 656.315	Positive charged surface: 408.623	Negative charged surface: 247.693	Volume: 360
Hydrophobic surface: 566.757	Hydrophilic surface: 89.558

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.