MMsINC Database Search


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MMsINC code: MMs01627785

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1OC)c1c(cc(cc1C)C)C

InChI:

InChI=1/C21H26N2O4S/c1-15-13-16(2)20(17(3)14-15)28(25,26)23-11-9-22(10-12-23)21(24)18-7-5-6-8-19(18)27-4/h5-8,13-14H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.094 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.127	SlogP: 2.76716	Reactive groups: 0

Topological Properties
Globularity: 0.163796	Sterimol/B1: 2.19673	Sterimol/B2: 4.28718	Sterimol/B3: 5.58062
Sterimol/B4: 7.36577	Sterimol/L: 16.6691

Surface and Volume Properties
Accessible surface: 645.215	Positive charged surface: 424.725	Negative charged surface: 220.49	Volume: 376.375
Hydrophobic surface: 571.28	Hydrophilic surface: 73.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.