MMsINC Database Search


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MMsINC code: MMs00903138

Type: Neutral
Formula: C₂₂H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1F)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C22H19FN2O3S/c1-15-5-4-7-18(13-15)24-22(26)17-9-10-19(23)21(14-17)29(27,28)25-12-11-16-6-2-3-8-20(16)25/h2-10,13-14H,11-12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8335 kcal/mol

Physical Properties
Molecular Weight: 410.469 g/mol	logS: -6.04506	SlogP: 4.13779	Reactive groups: 0

Topological Properties
Globularity: 0.0780066	Sterimol/B1: 2.42329	Sterimol/B2: 4.97745	Sterimol/B3: 6.03228
Sterimol/B4: 6.0624	Sterimol/L: 18.0493

Surface and Volume Properties
Accessible surface: 644.751	Positive charged surface: 349.126	Negative charged surface: 295.626	Volume: 366.875
Hydrophobic surface: 554.268	Hydrophilic surface: 90.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.