MMsINC Database Search


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MMsINC code: MMs01625411

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C22H28N2O4S/c1-3-28-20-8-10-21(11-9-20)29(26,27)24-14-12-19(13-15-24)22(25)23-16-18-6-4-17(2)5-7-18/h4-11,19H,3,12-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6817 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.39928	SlogP: 3.37722	Reactive groups: 0

Topological Properties
Globularity: 0.048593	Sterimol/B1: 2.75078	Sterimol/B2: 2.88861	Sterimol/B3: 5.96388
Sterimol/B4: 6.97277	Sterimol/L: 22.6795

Surface and Volume Properties
Accessible surface: 728.87	Positive charged surface: 466.906	Negative charged surface: 261.964	Volume: 398.5
Hydrophobic surface: 601.147	Hydrophilic surface: 127.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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.