MMsINC Database Search


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

MMsINC code: MMs01544547

Type: Neutral
Formula: C₁₈H₁₈FN₃O₃S

SMILES:

s1cccc1CNC(=O)CN1C(=O)C(NC1=O)(CC)c1ccc(F)cc1

InChI:

InChI=1/C18H18FN3O3S/c1-2-18(12-5-7-13(19)8-6-12)16(24)22(17(25)21-18)11-15(23)20-10-14-4-3-9-26-14/h3-9H,2,10-11H2,1H3,(H,20,23)(H,21,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.565 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -4.37349	SlogP: 2.9386	Reactive groups: 0

Topological Properties
Globularity: 0.0770286	Sterimol/B1: 2.13778	Sterimol/B2: 3.15023	Sterimol/B3: 4.62534
Sterimol/B4: 9.21862	Sterimol/L: 16.7856

Surface and Volume Properties
Accessible surface: 612.759	Positive charged surface: 316.018	Negative charged surface: 296.741	Volume: 332.75
Hydrophobic surface: 469.276	Hydrophilic surface: 143.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.