MMsINC Database Search


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MMsINC code: MMs01520363

Type: Neutral
Formula: C₂₁H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)NCc2occc2)c(OC)cc1

InChI:

InChI=1/C21H20N2O5S/c1-27-20-9-8-17(13-18(20)21(24)22-14-16-6-4-12-28-16)29(25,26)23-11-10-15-5-2-3-7-19(15)23/h2-9,12-13H,10-11,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9751 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -5.02215	SlogP: 3.23597	Reactive groups: 0

Topological Properties
Globularity: 0.0866031	Sterimol/B1: 2.23841	Sterimol/B2: 2.70168	Sterimol/B3: 5.39963
Sterimol/B4: 10.9053	Sterimol/L: 16.7056

Surface and Volume Properties
Accessible surface: 669.096	Positive charged surface: 393.245	Negative charged surface: 275.851	Volume: 369.125
Hydrophobic surface: 557.277	Hydrophilic surface: 111.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.