MMsINC Database Search


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MMsINC code: MMs00672024

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂S

SMILES:

s1c(CC)c(nc1N(C(=O)CCC)c1cc(F)ccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H23FN2O2S/c1-4-7-20(26)25(17-9-6-8-16(23)14-17)22-24-21(19(5-2)28-22)15-10-12-18(27-3)13-11-15/h6,8-14H,4-5,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.143 kcal/mol

Physical Properties
Molecular Weight: 398.502 g/mol	logS: -6.75626	SlogP: 5.98497	Reactive groups: 0

Topological Properties
Globularity: 0.0597942	Sterimol/B1: 3.60902	Sterimol/B2: 3.91128	Sterimol/B3: 4.93438
Sterimol/B4: 7.48752	Sterimol/L: 19.0285

Surface and Volume Properties
Accessible surface: 685.974	Positive charged surface: 441.653	Negative charged surface: 244.322	Volume: 379.875
Hydrophobic surface: 603.915	Hydrophilic surface: 82.059

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.