MMsINC Database Search


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MMsINC code: MMs01140475

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(C(=O)C)CCC

InChI:

InChI=1/C20H26N2O2S/c1-4-11-21(17(3)23)15-20(24)22(13-18-8-6-5-7-9-18)14-19-16(2)10-12-25-19/h5-10,12H,4,11,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9532 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -3.76298	SlogP: 4.37662	Reactive groups: 0

Topological Properties
Globularity: 0.0936718	Sterimol/B1: 3.05492	Sterimol/B2: 4.30449	Sterimol/B3: 5.98842
Sterimol/B4: 6.82357	Sterimol/L: 15.1403

Surface and Volume Properties
Accessible surface: 609.895	Positive charged surface: 368.436	Negative charged surface: 241.458	Volume: 363.875
Hydrophobic surface: 523.983	Hydrophilic surface: 85.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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.