MMsINC Database Search


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MMsINC code: MMs01397565

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OC)c1ccccc1C(F)(F)F

InChI:

InChI=1/C21H23F3N2O4S/c1-30-18-8-4-2-6-16(18)14-25-20(27)15-10-12-26(13-11-15)31(28,29)19-9-5-3-7-17(19)21(22,23)24/h2-9,15H,10-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1295 kcal/mol

Physical Properties
Molecular Weight: 456.485 g/mol	logS: -4.6547	SlogP: 4.009	Reactive groups: 0

Topological Properties
Globularity: 0.0695305	Sterimol/B1: 2.36696	Sterimol/B2: 3.52724	Sterimol/B3: 5.08567
Sterimol/B4: 6.80761	Sterimol/L: 19.0763

Surface and Volume Properties
Accessible surface: 684.834	Positive charged surface: 401.932	Negative charged surface: 282.902	Volume: 388.25
Hydrophobic surface: 522.441	Hydrophilic surface: 162.393

Pharmacophoric Properties
Hydrogen bond donors: 1	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.