MMsINC Database Search


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

MMsINC code: MMs02163220

Type: Neutral
Formula: C₁₆H₁₈F₃N₅S

SMILES:

S=C(NCCc1ccccc1)NCCNc1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C16H18F3N5S/c17-16(18,19)13-7-9-20-14(24-13)21-10-11-23-15(25)22-8-6-12-4-2-1-3-5-12/h1-5,7,9H,6,8,10-11H2,(H,20,21,24)(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6129 kcal/mol

Physical Properties
Molecular Weight: 369.415 g/mol	logS: -4.95521	SlogP: 2.92557	Reactive groups: 1

Topological Properties
Globularity: 0.0227272	Sterimol/B1: 3.61718	Sterimol/B2: 3.61818	Sterimol/B3: 3.63822
Sterimol/B4: 5.0704	Sterimol/L: 22.0255

Surface and Volume Properties
Accessible surface: 649.03	Positive charged surface: 364.609	Negative charged surface: 284.421	Volume: 323.75
Hydrophobic surface: 391.999	Hydrophilic surface: 257.031

Pharmacophoric Properties
Hydrogen bond donors: 3	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.