MMsINC Database Search


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MMsINC code: MMs00522343

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(Cc1ccccc1)CC(=O)Nc1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C20H22N2O2S/c23-19(15-25-14-16-6-2-1-3-7-16)21-18-10-8-17(9-11-18)20(24)22-12-4-5-13-22/h1-3,6-11H,4-5,12-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.169 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.93927	SlogP: 4.0609	Reactive groups: 0

Topological Properties
Globularity: 0.0232156	Sterimol/B1: 3.16837	Sterimol/B2: 3.45703	Sterimol/B3: 3.96509
Sterimol/B4: 5.01213	Sterimol/L: 21.9461

Surface and Volume Properties
Accessible surface: 652.304	Positive charged surface: 421.049	Negative charged surface: 231.255	Volume: 345.75
Hydrophobic surface: 538.447	Hydrophilic surface: 113.857

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.