MMsINC Database Search


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MMsINC code: MMs00861121

Type: Neutral
Formula: C₂₂H₂₇FN₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(F)cc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H27FN2O2S/c23-20-8-10-21(11-9-20)24-14-16-25(17-15-24)28(26,27)22-12-6-19(7-13-22)18-4-2-1-3-5-18/h6-13,18H,1-5,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.889 kcal/mol

Physical Properties
Molecular Weight: 402.534 g/mol	logS: -6.41199	SlogP: 4.3843	Reactive groups: 0

Topological Properties
Globularity: 0.06173	Sterimol/B1: 2.89093	Sterimol/B2: 3.58701	Sterimol/B3: 5.18892
Sterimol/B4: 5.85189	Sterimol/L: 20.9017

Surface and Volume Properties
Accessible surface: 652.172	Positive charged surface: 422.166	Negative charged surface: 230.006	Volume: 380.375
Hydrophobic surface: 585.748	Hydrophilic surface: 66.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.