MMsINC Database Search


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MMsINC code: MMs01616553

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C21H25FN2O3S/c22-19-10-8-17(9-11-19)12-13-23-21(25)18-6-5-7-20(16-18)28(26,27)24-14-3-1-2-4-15-24/h5-11,16H,1-4,12-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2411 kcal/mol

Physical Properties
Molecular Weight: 404.506 g/mol	logS: -4.52484	SlogP: 3.36287	Reactive groups: 0

Topological Properties
Globularity: 0.0380347	Sterimol/B1: 2.46732	Sterimol/B2: 3.36973	Sterimol/B3: 4.38715
Sterimol/B4: 8.01834	Sterimol/L: 20.5371

Surface and Volume Properties
Accessible surface: 666.183	Positive charged surface: 389.519	Negative charged surface: 276.664	Volume: 374.125
Hydrophobic surface: 578.502	Hydrophilic surface: 87.681

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.