MMsINC Database Search


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MMsINC code: MMs00686922

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(Cc1ccccc1)CC(=O)Nc1cc(ccc1)C(=O)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5437 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.22363	SlogP: 4.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0311429	Sterimol/B1: 2.62401	Sterimol/B2: 3.97495	Sterimol/B3: 4.79015
Sterimol/B4: 7.22503	Sterimol/L: 20.0853

Surface and Volume Properties
Accessible surface: 681.155	Positive charged surface: 419.926	Negative charged surface: 261.229	Volume: 357.75
Hydrophobic surface: 521.804	Hydrophilic surface: 159.351

Pharmacophoric Properties
Hydrogen bond donors: 2	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.