MMsINC Database Search


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

MMsINC code: MMs01187521

Type: Neutral
Formula: C₁₈H₂₁F₃N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N(CC)CC)C(F)(F)F

InChI:

InChI=1/C18H21F3N4O2S/c1-3-25(4-2)15-9-14(18(19,20)21)23-17(24-15)28-10-12-7-8-13(27-12)16(26)22-11-5-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3432 kcal/mol

Physical Properties
Molecular Weight: 414.452 g/mol	logS: -6.38434	SlogP: 4.697	Reactive groups: 0

Topological Properties
Globularity: 0.100832	Sterimol/B1: 2.16551	Sterimol/B2: 4.20322	Sterimol/B3: 6.46751
Sterimol/B4: 6.95408	Sterimol/L: 19.1717

Surface and Volume Properties
Accessible surface: 703.927	Positive charged surface: 395.936	Negative charged surface: 307.991	Volume: 365.625
Hydrophobic surface: 379.682	Hydrophilic surface: 324.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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.