MMsINC Database Search


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MMsINC code: MMs00212258

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(F)ccc1)Cc1ccccc1

InChI:

InChI=1/C18H19FN2O3S/c19-17-8-4-7-16(13-17)18(22)20-9-11-21(12-10-20)25(23,24)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9534 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -3.52078	SlogP: 2.3799	Reactive groups: 0

Topological Properties
Globularity: 0.0483464	Sterimol/B1: 3.21516	Sterimol/B2: 3.53426	Sterimol/B3: 3.70591
Sterimol/B4: 5.54054	Sterimol/L: 18.0488

Surface and Volume Properties
Accessible surface: 589.242	Positive charged surface: 339.9	Negative charged surface: 249.341	Volume: 324.875
Hydrophobic surface: 511.513	Hydrophilic surface: 77.729

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.