MMsINC Database Search


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MMsINC code: MMs01475820

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C20H24N2O2S/c1-15-3-4-16(2)19(13-15)25-14-20(23)21-17-5-7-18(8-6-17)22-9-11-24-12-10-22/h3-8,13H,9-12,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.863 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.25599	SlogP: 3.87084	Reactive groups: 0

Topological Properties
Globularity: 0.0207424	Sterimol/B1: 2.0402	Sterimol/B2: 2.76876	Sterimol/B3: 3.74812
Sterimol/B4: 7.62132	Sterimol/L: 20.0724

Surface and Volume Properties
Accessible surface: 642.323	Positive charged surface: 432.684	Negative charged surface: 209.639	Volume: 349.375
Hydrophobic surface: 549.148	Hydrophilic surface: 93.175

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.