MMsINC Database Search


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MMsINC code: MMs01456364

Type: Neutral
Formula: C₂₀H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1F)\C=C\c1ccccc1

InChI:

InChI=1/C20H21FN2O4S/c21-18-8-4-5-9-19(18)27-16-20(24)22-11-13-23(14-12-22)28(25,26)15-10-17-6-2-1-3-7-17/h1-10,15H,11-14,16H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6637 kcal/mol

Physical Properties
Molecular Weight: 404.462 g/mol	logS: -3.87017	SlogP: 2.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0621591	Sterimol/B1: 2.62294	Sterimol/B2: 3.13565	Sterimol/B3: 5.50453
Sterimol/B4: 7.4647	Sterimol/L: 19.8128

Surface and Volume Properties
Accessible surface: 676.375	Positive charged surface: 376.874	Negative charged surface: 299.501	Volume: 361.75
Hydrophobic surface: 578.361	Hydrophilic surface: 98.014

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.