MMsINC Database Search


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

MMsINC code: MMs01203951

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NCc2ccc(F)cc2)C1c1ccc(F)cc1

InChI:

InChI=1/C18H16F2N2O2S/c19-14-5-1-12(2-6-14)9-21-16(23)10-22-17(24)11-25-18(22)13-3-7-15(20)8-4-13/h1-8,18H,9-11H2,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0479 kcal/mol

Physical Properties
Molecular Weight: 362.4 g/mol	logS: -4.9769	SlogP: 3.2171	Reactive groups: 0

Topological Properties
Globularity: 0.0870156	Sterimol/B1: 3.34869	Sterimol/B2: 4.11979	Sterimol/B3: 4.23845
Sterimol/B4: 7.18228	Sterimol/L: 15.5292

Surface and Volume Properties
Accessible surface: 602.387	Positive charged surface: 316.526	Negative charged surface: 285.861	Volume: 318.75
Hydrophobic surface: 482.547	Hydrophilic surface: 119.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.