MMsINC Database Search


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MMsINC code: MMs01627806

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CC(C)c1ccccc1)c1ccccc1F

InChI:

InChI=1/C20H23FN2O3S/c1-16(17-7-3-2-4-8-17)15-20(24)22-11-13-23(14-12-22)27(25,26)19-10-6-5-9-18(19)21/h2-10,16H,11-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5888 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.03535	SlogP: 2.8524	Reactive groups: 0

Topological Properties
Globularity: 0.0833854	Sterimol/B1: 2.57067	Sterimol/B2: 3.82197	Sterimol/B3: 4.73387
Sterimol/B4: 6.73158	Sterimol/L: 17.4562

Surface and Volume Properties
Accessible surface: 634.98	Positive charged surface: 378.692	Negative charged surface: 256.288	Volume: 355.5
Hydrophobic surface: 541.277	Hydrophilic surface: 93.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.