MMsINC Database Search


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MMsINC code: MMs00908793

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)C1CCCCC1

InChI:

InChI=1/C20H28N2O2S/c23-19-8-4-14-22(19)17-11-9-16(10-12-17)20(24)21-13-5-15-25-18-6-2-1-3-7-18/h9-12,18H,1-8,13-15H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0889 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -4.52443	SlogP: 3.9992	Reactive groups: 0

Topological Properties
Globularity: 0.0145241	Sterimol/B1: 2.53318	Sterimol/B2: 2.59622	Sterimol/B3: 3.56124
Sterimol/B4: 6.17818	Sterimol/L: 22.8197

Surface and Volume Properties
Accessible surface: 665.894	Positive charged surface: 469.767	Negative charged surface: 196.127	Volume: 363.625
Hydrophobic surface: 561.67	Hydrophilic surface: 104.224

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.