MMsINC Database Search


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MMsINC code: MMs02954609

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OC)c1cc(C)c(OC)cc1

InChI:

InChI=1/C22H28N2O5S/c1-16-14-19(8-9-20(16)28-2)30(26,27)24-12-10-17(11-13-24)22(25)23-15-18-6-4-5-7-21(18)29-3/h4-9,14,17H,10-13,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1529 kcal/mol

Physical Properties
Molecular Weight: 432.541 g/mol	logS: -3.809	SlogP: 2.99572	Reactive groups: 0

Topological Properties
Globularity: 0.128268	Sterimol/B1: 2.35721	Sterimol/B2: 3.40956	Sterimol/B3: 5.95363
Sterimol/B4: 8.77241	Sterimol/L: 17.6498

Surface and Volume Properties
Accessible surface: 718.461	Positive charged surface: 504.442	Negative charged surface: 214.019	Volume: 405.75
Hydrophobic surface: 609.862	Hydrophilic surface: 108.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.