MMsINC Database Search


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MMsINC code: MMs01399431

Type: Neutral
Formula: C₂₀H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)Nc1cc(F)ccc1C

InChI:

InChI=1/C20H21FN2O4S/c1-15-2-6-17(21)14-19(15)22-20(24)9-5-16-3-7-18(8-4-16)28(25,26)23-10-12-27-13-11-23/h2-9,14H,10-13H2,1H3,(H,22,24)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0116 kcal/mol

Physical Properties
Molecular Weight: 404.462 g/mol	logS: -4.52118	SlogP: 2.80692	Reactive groups: 0

Topological Properties
Globularity: 0.0261094	Sterimol/B1: 2.09437	Sterimol/B2: 3.37413	Sterimol/B3: 4.47014
Sterimol/B4: 7.1575	Sterimol/L: 20.448

Surface and Volume Properties
Accessible surface: 658.529	Positive charged surface: 385.248	Negative charged surface: 273.281	Volume: 361.5
Hydrophobic surface: 554.976	Hydrophilic surface: 103.553

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.