MMsINC Database Search


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MMsINC code: MMs00785698

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(CC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C20H22N2O2S/c1-16(23)17-7-9-18(10-8-17)21-11-13-22(14-12-21)20(24)15-25-19-5-3-2-4-6-19/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.229 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.65572	SlogP: 3.3301	Reactive groups: 0

Topological Properties
Globularity: 0.0460436	Sterimol/B1: 2.19963	Sterimol/B2: 3.67125	Sterimol/B3: 5.39221
Sterimol/B4: 5.70821	Sterimol/L: 20.1529

Surface and Volume Properties
Accessible surface: 617.681	Positive charged surface: 367.01	Negative charged surface: 250.671	Volume: 346.125
Hydrophobic surface: 500.388	Hydrophilic surface: 117.293

Pharmacophoric Properties
Hydrogen bond donors: 0	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.