MMsINC Database Search


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MMsINC code: MMs01070756

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C(C)(C)C)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C22H26N2O3S/c1-16-11-12-19(20-13-17(2)23-27-20)14-21(16)28(25,26)24(22(3,4)5)15-18-9-7-6-8-10-18/h6-14H,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.903 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -5.56336	SlogP: 5.21424	Reactive groups: 0

Topological Properties
Globularity: 0.0980952	Sterimol/B1: 2.21038	Sterimol/B2: 4.01395	Sterimol/B3: 5.05313
Sterimol/B4: 7.53859	Sterimol/L: 18.6434

Surface and Volume Properties
Accessible surface: 622.254	Positive charged surface: 349.887	Negative charged surface: 272.367	Volume: 380.625
Hydrophobic surface: 520.233	Hydrophilic surface: 102.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.