MMsINC Database Search


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MMsINC code: MMs01644397

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NC(C)c1ccccc1)c1ccccc1OC

InChI:

InChI=1/C22H22N2O4S/c1-16(17-10-4-3-5-11-17)23-22(25)18-12-6-7-13-19(18)24-29(26,27)21-15-9-8-14-20(21)28-2/h3-16,24H,1-2H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0779 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.33834	SlogP: 4.0825	Reactive groups: 0

Topological Properties
Globularity: 0.119698	Sterimol/B1: 3.63648	Sterimol/B2: 3.94916	Sterimol/B3: 5.28072
Sterimol/B4: 7.98381	Sterimol/L: 16.7486

Surface and Volume Properties
Accessible surface: 634.956	Positive charged surface: 351.125	Negative charged surface: 283.831	Volume: 379.875
Hydrophobic surface: 533.143	Hydrophilic surface: 101.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.