MMsINC Database Search


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

MMsINC code: MMs01627874

Type: Neutral
Formula: C₁₉H₂₀F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(F)cc1F)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H20F2N2O3S/c1-13-3-5-16(11-14(13)2)27(25,26)23-9-7-22(8-10-23)19(24)17-6-4-15(20)12-18(17)21/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9769 kcal/mol

Physical Properties
Molecular Weight: 394.442 g/mol	logS: -4.81956	SlogP: 2.72834	Reactive groups: 0

Topological Properties
Globularity: 0.0948588	Sterimol/B1: 2.53549	Sterimol/B2: 3.79296	Sterimol/B3: 5.38034
Sterimol/B4: 6.5221	Sterimol/L: 17.2137

Surface and Volume Properties
Accessible surface: 613.75	Positive charged surface: 333.8	Negative charged surface: 279.95	Volume: 345.625
Hydrophobic surface: 529.898	Hydrophilic surface: 83.852

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.