MMsINC Database Search


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MMsINC code: MMs02569558

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

s1c(C)c(C)c(C(=O)N(CC=C)CC=C)c1NC(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O2S/c1-5-12-22(13-6-2)20(24)17-14(3)15(4)25-19(17)21-18(23)16-10-8-7-9-11-16/h5-11H,1-2,12-13H2,3-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6878 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.82634	SlogP: 4.43144	Reactive groups: 0

Topological Properties
Globularity: 0.104161	Sterimol/B1: 3.11575	Sterimol/B2: 5.23616	Sterimol/B3: 5.38878
Sterimol/B4: 7.82141	Sterimol/L: 14.774

Surface and Volume Properties
Accessible surface: 615.232	Positive charged surface: 327.428	Negative charged surface: 287.805	Volume: 351.5
Hydrophobic surface: 462.098	Hydrophilic surface: 153.134

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.