MMsINC Database Search


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

MMsINC code: MMs02163219

Type: Neutral
Formula: C₁₆H₁₆F₃N₅O₂S

SMILES:

S=C(Nc1cc2OCCOc2cc1)NCCNc1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C16H16F3N5O2S/c17-16(18,19)13-3-4-20-14(24-13)21-5-6-22-15(27)23-10-1-2-11-12(9-10)26-8-7-25-11/h1-4,9H,5-8H2,(H,20,21,24)(H2,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.982 kcal/mol

Physical Properties
Molecular Weight: 399.397 g/mol	logS: -5.1993	SlogP: 2.9766	Reactive groups: 0

Topological Properties
Globularity: 0.0132442	Sterimol/B1: 2.43607	Sterimol/B2: 2.67953	Sterimol/B3: 3.26819
Sterimol/B4: 6.49854	Sterimol/L: 21.2656

Surface and Volume Properties
Accessible surface: 638.501	Positive charged surface: 393.3	Negative charged surface: 245.201	Volume: 324.375
Hydrophobic surface: 371.115	Hydrophilic surface: 267.386

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.