MMsINC Database Search


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MMsINC code: MMs01265897

Type: Neutral
Formula: C₂₂H₃₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(OCC)c(N2CCOCC2)cc1OCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H30N2O5S/c1-5-28-21-15-20(24-9-11-27-12-10-24)22(29-6-2)14-19(21)23-30(25,26)18-8-7-16(3)17(4)13-18/h7-8,13-15,23H,5-6,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.684 kcal/mol

Physical Properties
Molecular Weight: 434.557 g/mol	logS: -4.96863	SlogP: 3.73824	Reactive groups: 0

Topological Properties
Globularity: 0.335362	Sterimol/B1: 2.12244	Sterimol/B2: 3.27843	Sterimol/B3: 7.07907
Sterimol/B4: 12.0177	Sterimol/L: 15.1057

Surface and Volume Properties
Accessible surface: 708.193	Positive charged surface: 499.256	Negative charged surface: 208.937	Volume: 409.75
Hydrophobic surface: 557.925	Hydrophilic surface: 150.268

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.