MMsINC Database Search


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MMsINC code: MMs00561212

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCOc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C22H28N2O4S/c1-2-18-8-10-21(11-9-18)29(26,27)24-15-12-19(13-16-24)22(25)23-14-17-28-20-6-4-3-5-7-20/h3-11,19H,2,12-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.566 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.61373	SlogP: 2.84487	Reactive groups: 0

Topological Properties
Globularity: 0.102195	Sterimol/B1: 2.36401	Sterimol/B2: 3.72462	Sterimol/B3: 5.77645
Sterimol/B4: 9.2019	Sterimol/L: 19.1228

Surface and Volume Properties
Accessible surface: 712.155	Positive charged surface: 458.136	Negative charged surface: 254.019	Volume: 397.875
Hydrophobic surface: 591.39	Hydrophilic surface: 120.765

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.