MMsINC Database Search


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MMsINC code: MMs00702241

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(Cc1ccccc1)C(C(=O)Nc1ccccc1C(=O)NCC=C)C

InChI:

InChI=1/C20H22N2O2S/c1-3-13-21-20(24)17-11-7-8-12-18(17)22-19(23)15(2)25-14-16-9-5-4-6-10-16/h3-12,15H,1,13-14H2,2H3,(H,21,24)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9305 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.31632	SlogP: 4.1292	Reactive groups: 0

Topological Properties
Globularity: 0.0579881	Sterimol/B1: 2.08807	Sterimol/B2: 5.31505	Sterimol/B3: 6.08275
Sterimol/B4: 6.49136	Sterimol/L: 19.5905

Surface and Volume Properties
Accessible surface: 668.345	Positive charged surface: 383.795	Negative charged surface: 284.551	Volume: 350.5
Hydrophobic surface: 502.829	Hydrophilic surface: 165.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.