MMsINC Database Search


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MMsINC code: MMs01705085

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

s1c(nc(C)c1C(OCC(=O)N(Cc1ccccc1OC)C)=O)-c1ccccc1

InChI:

InChI=1/C22H22N2O4S/c1-15-20(29-21(23-15)16-9-5-4-6-10-16)22(26)28-14-19(25)24(2)13-17-11-7-8-12-18(17)27-3/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.587 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.67307	SlogP: 4.20892	Reactive groups: 0

Topological Properties
Globularity: 0.037628	Sterimol/B1: 2.02226	Sterimol/B2: 2.96714	Sterimol/B3: 4.80052
Sterimol/B4: 9.17609	Sterimol/L: 20.5517

Surface and Volume Properties
Accessible surface: 708.444	Positive charged surface: 450.622	Negative charged surface: 257.821	Volume: 387.25
Hydrophobic surface: 624.916	Hydrophilic surface: 83.528

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.