MMsINC Database Search


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

MMsINC code: MMs02645079

Type: Neutral
Formula: C₁₅H₁₈FN₃O₂S

SMILES:

S(=O)(=O)(NCC(N(C)C)c1cccnc1)c1ccc(F)cc1

InChI:

InChI=1/C15H18FN3O2S/c1-19(2)15(12-4-3-9-17-10-12)11-18-22(20,21)14-7-5-13(16)6-8-14/h3-10,15,18H,11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9801 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -1.92549	SlogP: 1.8974	Reactive groups: 0

Topological Properties
Globularity: 0.176268	Sterimol/B1: 2.38239	Sterimol/B2: 3.91141	Sterimol/B3: 5.54713
Sterimol/B4: 6.5088	Sterimol/L: 13.1536

Surface and Volume Properties
Accessible surface: 529.04	Positive charged surface: 336.321	Negative charged surface: 192.719	Volume: 290
Hydrophobic surface: 434.217	Hydrophilic surface: 94.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02645080
PUBCHEM-ZINC00245629