MMsINC Database Search


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

MMsINC code: MMs01210102

Type: Neutral
Formula: C₁₇H₂₃F₂N₃O₂S

SMILES:

S1CC(=O)N(CCN(CC)C(=O)NC(C)C)C1c1ccc(F)cc1F

InChI:

InChI=1/C17H23F2N3O2S/c1-4-21(17(24)20-11(2)3)7-8-22-15(23)10-25-16(22)13-6-5-12(18)9-14(13)19/h5-6,9,11,16H,4,7-8,10H2,1-3H3,(H,20,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6514 kcal/mol

Physical Properties
Molecular Weight: 371.452 g/mol	logS: -3.92586	SlogP: 3.0742	Reactive groups: 0

Topological Properties
Globularity: 0.167817	Sterimol/B1: 2.23048	Sterimol/B2: 3.11351	Sterimol/B3: 7.10165
Sterimol/B4: 7.79655	Sterimol/L: 15.0037

Surface and Volume Properties
Accessible surface: 612.177	Positive charged surface: 363.731	Negative charged surface: 248.446	Volume: 341.625
Hydrophobic surface: 455.115	Hydrophilic surface: 157.062

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.