MMsINC Database Search


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MMsINC code: MMs00379777

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nc2cc(OC)ccc2cc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9999 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.92772	SlogP: 4.20937	Reactive groups: 0

Topological Properties
Globularity: 0.0327373	Sterimol/B1: 2.56333	Sterimol/B2: 3.42941	Sterimol/B3: 4.11399
Sterimol/B4: 11.7321	Sterimol/L: 19.1079

Surface and Volume Properties
Accessible surface: 708.201	Positive charged surface: 477.424	Negative charged surface: 225.1	Volume: 380.125
Hydrophobic surface: 529.963	Hydrophilic surface: 178.238

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.