MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01166594

Type: Neutral
Formula: C₂₀H₂₇FN₂O₃S₂

SMILES:

s1ccc(C)c1CN(Cc1ccc(F)cc1)C(=O)CN(S(=O)(=O)C)C(CC)C

InChI:

InChI=1/C20H27FN2O3S2/c1-5-16(3)23(28(4,25)26)14-20(24)22(13-19-15(2)10-11-27-19)12-17-6-8-18(21)9-7-17/h6-11,16H,5,12-14H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2282 kcal/mol

Physical Properties
Molecular Weight: 426.577 g/mol	logS: -4.19527	SlogP: 4.31732	Reactive groups: 0

Topological Properties
Globularity: 0.141349	Sterimol/B1: 3.43298	Sterimol/B2: 5.30241	Sterimol/B3: 6.02484
Sterimol/B4: 7.43704	Sterimol/L: 14.297

Surface and Volume Properties
Accessible surface: 636.883	Positive charged surface: 346.969	Negative charged surface: 289.914	Volume: 394
Hydrophobic surface: 531.567	Hydrophilic surface: 105.316

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.