MMsINC Database Search


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MMsINC code: MMs01602337

Type: Neutral
Formula: C₂₁H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccc(F)cc1)CC)C=1CCc2c(C=1)cccc2

InChI:

InChI=1/C21H23FN2O3S/c1-2-24(15-21(25)23-14-16-7-10-19(22)11-8-16)28(26,27)20-12-9-17-5-3-4-6-18(17)13-20/h3-8,10-11,13H,2,9,12,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1472 kcal/mol

Physical Properties
Molecular Weight: 402.49 g/mol	logS: -4.4423	SlogP: 3.34727	Reactive groups: 0

Topological Properties
Globularity: 0.0523987	Sterimol/B1: 2.41759	Sterimol/B2: 2.49778	Sterimol/B3: 5.43822
Sterimol/B4: 7.46634	Sterimol/L: 19.7469

Surface and Volume Properties
Accessible surface: 659.836	Positive charged surface: 379.872	Negative charged surface: 279.964	Volume: 374.5
Hydrophobic surface: 542.45	Hydrophilic surface: 117.386

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.