MMsINC Database Search


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MMsINC code: MMs00985583

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C22H28N2O4S/c1-16-8-10-19(11-9-16)22-24-20(17(2)28-22)14-29(26,27)15-21(25)23-13-12-18-6-4-3-5-7-18/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6868 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -6.04995	SlogP: 4.14634	Reactive groups: 0

Topological Properties
Globularity: 0.0272516	Sterimol/B1: 2.20428	Sterimol/B2: 3.4825	Sterimol/B3: 3.99298
Sterimol/B4: 8.58698	Sterimol/L: 23.6683

Surface and Volume Properties
Accessible surface: 748.245	Positive charged surface: 491.067	Negative charged surface: 257.178	Volume: 399
Hydrophobic surface: 618.861	Hydrophilic surface: 129.384

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.