MMsINC Database Search


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MMsINC code: MMs01718638

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(CCN1C(=O)C2(NC1=O)CC(CC(C2)C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H28N2O2S/c1-14-5-7-16(8-6-14)25-10-9-22-17(23)20(21-18(22)24)12-15(2)11-19(3,4)13-20/h5-8,15H,9-13H2,1-4H3,(H,21,24)/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4863 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -6.34095	SlogP: 4.22392	Reactive groups: 0

Topological Properties
Globularity: 0.0473047	Sterimol/B1: 3.10224	Sterimol/B2: 3.59537	Sterimol/B3: 4.37781
Sterimol/B4: 6.56075	Sterimol/L: 18.6039

Surface and Volume Properties
Accessible surface: 626.586	Positive charged surface: 386.06	Negative charged surface: 240.526	Volume: 354.75
Hydrophobic surface: 467.533	Hydrophilic surface: 159.053

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.