MMsINC Database Search


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MMsINC code: MMs01627716

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CC(C)c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C20H23FN2O3S/c1-16(17-5-3-2-4-6-17)15-20(24)22-11-13-23(14-12-22)27(25,26)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7842 kcal/mol

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

Topological Properties
Globularity: 0.0753629	Sterimol/B1: 2.06233	Sterimol/B2: 3.97234	Sterimol/B3: 5.70533
Sterimol/B4: 6.58519	Sterimol/L: 18.314

Surface and Volume Properties
Accessible surface: 642.384	Positive charged surface: 376.232	Negative charged surface: 266.151	Volume: 357.125
Hydrophobic surface: 547.093	Hydrophilic surface: 95.291

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.