MMsINC Database Search


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MMsINC code: MMs01506911

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)ccc1)c1c(C)c(cc(C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.133 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.60092	SlogP: 3.07558	Reactive groups: 0

Topological Properties
Globularity: 0.0910052	Sterimol/B1: 3.53748	Sterimol/B2: 4.50575	Sterimol/B3: 5.66941
Sterimol/B4: 6.39304	Sterimol/L: 17.9566

Surface and Volume Properties
Accessible surface: 662.619	Positive charged surface: 426.855	Negative charged surface: 235.764	Volume: 391.625
Hydrophobic surface: 578.43	Hydrophilic surface: 84.189

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.