MMsINC Database Search


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MMsINC code: MMs02736402

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S1CC(N(C(=O)C2CC2)C1CC(C)C)C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H28N2O2S/c1-14(2)12-18-22(20(24)16-8-9-16)17(13-25-18)19(23)21-11-10-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,21,23)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1026 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -4.54879	SlogP: 3.07147	Reactive groups: 0

Topological Properties
Globularity: 0.0502831	Sterimol/B1: 2.3842	Sterimol/B2: 4.03437	Sterimol/B3: 4.80007
Sterimol/B4: 6.27934	Sterimol/L: 19.1935

Surface and Volume Properties
Accessible surface: 658.866	Positive charged surface: 423.19	Negative charged surface: 235.675	Volume: 366.875
Hydrophobic surface: 501.225	Hydrophilic surface: 157.641

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

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.