MMsINC Database Search


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MMsINC code: MMs01147745

Type: Neutral
Formula: C₁₉H₂₃FN₂O₂S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CNCCCOC)c1ccc(F)cc1

InChI:

InChI=1/C19H23FN2O2S/c1-24-11-2-9-21-13-18(23)22-10-7-17-16(8-12-25-17)19(22)14-3-5-15(20)6-4-14/h3-6,8,12,19,21H,2,7,9-11,13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.492 kcal/mol

Physical Properties
Molecular Weight: 362.469 g/mol	logS: -3.58979	SlogP: 3.08287	Reactive groups: 0

Topological Properties
Globularity: 0.0606202	Sterimol/B1: 3.38257	Sterimol/B2: 4.14205	Sterimol/B3: 5.82525
Sterimol/B4: 6.24293	Sterimol/L: 18.5024

Surface and Volume Properties
Accessible surface: 629.257	Positive charged surface: 435.868	Negative charged surface: 193.389	Volume: 342.375
Hydrophobic surface: 591.537	Hydrophilic surface: 37.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.