MMsINC Database Search


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MMsINC code: MMs01542958

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

S(Cc1ccccc1C)C(C(=O)Nc1ccc(N2CCOCC2)cc1)C

InChI:

InChI=1/C21H26N2O2S/c1-16-5-3-4-6-18(16)15-26-17(2)21(24)22-19-7-9-20(10-8-19)23-11-13-25-14-12-23/h3-10,17H,11-15H2,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.266 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.36677	SlogP: 4.35842	Reactive groups: 0

Topological Properties
Globularity: 0.0365051	Sterimol/B1: 2.18286	Sterimol/B2: 3.66522	Sterimol/B3: 5.33821
Sterimol/B4: 5.51798	Sterimol/L: 20.4245

Surface and Volume Properties
Accessible surface: 659.448	Positive charged surface: 438.32	Negative charged surface: 221.127	Volume: 368.375
Hydrophobic surface: 553.734	Hydrophilic surface: 105.714

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.