MMsINC Database Search


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MMsINC code: MMs01165340

Type: Neutral
Formula: C₁₉H₂₃FN₂O₃S₂

SMILES:

s1ccc(C)c1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)C)CC=C

InChI:

InChI=1/C19H23FN2O3S2/c1-4-10-22(27(3,24)25)14-19(23)21(13-18-15(2)9-11-26-18)12-16-5-7-17(20)8-6-16/h4-9,11H,1,10,12-14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0777 kcal/mol

Physical Properties
Molecular Weight: 410.534 g/mol	logS: -3.83531	SlogP: 3.70482	Reactive groups: 0

Topological Properties
Globularity: 0.212353	Sterimol/B1: 2.83579	Sterimol/B2: 4.80334	Sterimol/B3: 5.61065
Sterimol/B4: 8.88738	Sterimol/L: 13.6211

Surface and Volume Properties
Accessible surface: 626.59	Positive charged surface: 315.388	Negative charged surface: 311.202	Volume: 373.375
Hydrophobic surface: 504.937	Hydrophilic surface: 121.653

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.