MMsINC Database Search


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MMsINC code: MMs01984452

Type: Neutral
Formula: C₂₁H₂₄FN₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)N1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C21H24FN3O4S/c22-19-6-1-2-7-20(19)23-8-10-24(11-9-23)21(26)17-4-3-5-18(16-17)30(27,28)25-12-14-29-15-13-25/h1-7,16H,8-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.312 kcal/mol

Physical Properties
Molecular Weight: 433.504 g/mol	logS: -3.79563	SlogP: 1.809	Reactive groups: 0

Topological Properties
Globularity: 0.081405	Sterimol/B1: 2.99523	Sterimol/B2: 4.7475	Sterimol/B3: 5.90759
Sterimol/B4: 5.9097	Sterimol/L: 19.1392

Surface and Volume Properties
Accessible surface: 671.669	Positive charged surface: 437.898	Negative charged surface: 233.771	Volume: 384.625
Hydrophobic surface: 566.204	Hydrophilic surface: 105.465

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.