MMsINC Database Search


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MMsINC code: MMs00903226

Type: Neutral
Formula: C₂₂H₂₇FN₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1cc(ccc1F)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H27FN2O4S/c1-2-29-19-12-10-17(11-13-19)24-22(26)16-9-14-20(23)21(15-16)30(27,28)25-18-7-5-3-4-6-8-18/h9-15,18,25H,2-8H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4862 kcal/mol

Physical Properties
Molecular Weight: 434.532 g/mol	logS: -5.85178	SlogP: 4.4778	Reactive groups: 0

Topological Properties
Globularity: 0.0629497	Sterimol/B1: 3.14796	Sterimol/B2: 4.40414	Sterimol/B3: 4.6636
Sterimol/B4: 8.09287	Sterimol/L: 18.4217

Surface and Volume Properties
Accessible surface: 701.574	Positive charged surface: 427.895	Negative charged surface: 273.678	Volume: 397.875
Hydrophobic surface: 562.063	Hydrophilic surface: 139.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.