MMsINC Database Search


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MMsINC code: MMs00523679

Type: Neutral
Formula: C₂₂H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1C)cccc2)c1cc(C(C)C)c(OCC)cc1

InChI:

InChI=1/C22H28N2O3S/c1-5-27-22-11-10-17(14-20(22)15(2)3)28(25,26)23-13-12-18-16(4)24-21-9-7-6-8-19(18)21/h6-11,14-15,23-24H,5,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3385 kcal/mol

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -5.22402	SlogP: 4.51939	Reactive groups: 0

Topological Properties
Globularity: 0.199493	Sterimol/B1: 3.23913	Sterimol/B2: 4.30844	Sterimol/B3: 6.43323
Sterimol/B4: 8.15789	Sterimol/L: 15.8624

Surface and Volume Properties
Accessible surface: 697.873	Positive charged surface: 434.286	Negative charged surface: 261.022	Volume: 391.125
Hydrophobic surface: 526.593	Hydrophilic surface: 171.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.