MMsINC Database Search


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

MMsINC code: MMs01621630

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C18H20FN3O4S/c1-3-22(4-2)27(25,26)16-11-7-14(8-12-16)18(24)21-20-17(23)13-5-9-15(19)10-6-13/h5-12H,3-4H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2419 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -4.44636	SlogP: 1.931	Reactive groups: 0

Topological Properties
Globularity: 0.0313762	Sterimol/B1: 2.41414	Sterimol/B2: 2.55078	Sterimol/B3: 5.30944
Sterimol/B4: 6.53413	Sterimol/L: 20.6201

Surface and Volume Properties
Accessible surface: 634.235	Positive charged surface: 327.479	Negative charged surface: 306.756	Volume: 346
Hydrophobic surface: 443.836	Hydrophilic surface: 190.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.