MMsINC Database Search


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MMsINC code: MMs00506997

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

s1c2CC(CCc2c(C(=O)N(C)C)c1NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C20H24N2O2S/c1-12-5-8-14(9-6-12)18(23)21-19-17(20(24)22(3)4)15-10-7-13(2)11-16(15)25-19/h5-6,8-9,13H,7,10-11H2,1-4H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9819 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.43797	SlogP: 4.13536	Reactive groups: 0

Topological Properties
Globularity: 0.0367054	Sterimol/B1: 3.57138	Sterimol/B2: 3.76207	Sterimol/B3: 4.14834
Sterimol/B4: 6.68958	Sterimol/L: 18.3055

Surface and Volume Properties
Accessible surface: 625.809	Positive charged surface: 422.882	Negative charged surface: 202.927	Volume: 348.875
Hydrophobic surface: 548.741	Hydrophilic surface: 77.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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.