MMsINC Database Search


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

MMsINC code: MMs00236715

Type: Neutral
Formula: C₂₀H₂₀FN₃OS

SMILES:

S(C(C(=O)Nc1c(cccc1C)C)C)c1[nH]cc(n1)-c1ccc(F)cc1

InChI:

InChI=1/C20H20FN3OS/c1-12-5-4-6-13(2)18(12)24-19(25)14(3)26-20-22-11-17(23-20)15-7-9-16(21)10-8-15/h4-11,14H,1-3H3,(H,22,23)(H,24,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9254 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -6.94698	SlogP: 4.95194	Reactive groups: 0

Topological Properties
Globularity: 0.07625	Sterimol/B1: 2.38765	Sterimol/B2: 3.05671	Sterimol/B3: 5.64495
Sterimol/B4: 6.13578	Sterimol/L: 18.977

Surface and Volume Properties
Accessible surface: 627.345	Positive charged surface: 342.323	Negative charged surface: 285.022	Volume: 348.25
Hydrophobic surface: 492.751	Hydrophilic surface: 134.594

Pharmacophoric Properties
Hydrogen bond donors: 3	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.