MMsINC Database Search


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MMsINC code: MMs00218732

Type: Neutral
Formula: C₂₅H₂₆FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(F)cc1)C

InChI:

InChI=1/C25H26FN3O3S/c1-33(31,32)29(19-20-5-3-2-4-6-20)24-11-7-21(8-12-24)25(30)28-17-15-27(16-18-28)23-13-9-22(26)10-14-23/h2-14H,15-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.052 kcal/mol

Physical Properties
Molecular Weight: 467.565 g/mol	logS: -5.27205	SlogP: 4.0207	Reactive groups: 0

Topological Properties
Globularity: 0.051588	Sterimol/B1: 2.37889	Sterimol/B2: 2.64271	Sterimol/B3: 5.24798
Sterimol/B4: 7.56854	Sterimol/L: 20.609

Surface and Volume Properties
Accessible surface: 714.948	Positive charged surface: 404.694	Negative charged surface: 310.253	Volume: 424.625
Hydrophobic surface: 600.59	Hydrophilic surface: 114.358

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.