MMsINC Database Search


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

MMsINC code: MMs02750357

Type: Ionized
Formula: C₁₇H₂₀F₃N₄O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1cccnc1Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H19F3N4O2S/c1-23-8-10-24(11-9-23)27(25,26)15-6-3-7-21-16(15)22-14-5-2-4-13(12-14)17(18,19)20/h2-7,12H,8-11H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6651 kcal/mol

Physical Properties
Molecular Weight: 401.433 g/mol	logS: -3.05077	SlogP: 1.6745	Reactive groups: 0

Topological Properties
Globularity: 0.189015	Sterimol/B1: 2.42896	Sterimol/B2: 2.96083	Sterimol/B3: 5.8905
Sterimol/B4: 9.85717	Sterimol/L: 13.7139

Surface and Volume Properties
Accessible surface: 601.016	Positive charged surface: 364.456	Negative charged surface: 236.561	Volume: 340.5
Hydrophobic surface: 392.874	Hydrophilic surface: 208.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02750356
PUBCHEM-ZINC00987871