MMsINC Database Search


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MMsINC code: MMs00882859

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C20H22N2O2S/c1-21(2)19(24)16-8-10-17(11-9-16)20-22(18(23)14-25-20)13-12-15-6-4-3-5-7-15/h3-11,20H,12-14H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0337 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.31598	SlogP: 3.30057	Reactive groups: 0

Topological Properties
Globularity: 0.104589	Sterimol/B1: 3.35524	Sterimol/B2: 4.31177	Sterimol/B3: 5.55675
Sterimol/B4: 7.71077	Sterimol/L: 14.8521

Surface and Volume Properties
Accessible surface: 609.254	Positive charged surface: 390.764	Negative charged surface: 218.49	Volume: 346.125
Hydrophobic surface: 502.012	Hydrophilic surface: 107.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.