MMsINC Database Search


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

MMsINC code: MMs00784448

Type: Neutral
Formula: C₁₇H₁₃F₃N₄S

SMILES:

Sc1nnc(n1\N=C/c1ccc(cc1)C(F)(F)F)-c1ccc(cc1)C

InChI:

InChI=1/C17H13F3N4S/c1-11-2-6-13(7-3-11)15-22-23-16(25)24(15)21-10-12-4-8-14(9-5-12)17(18,19)20/h2-10H,1H3,(H,23,25)/b21-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.498 kcal/mol

Physical Properties
Molecular Weight: 362.379 g/mol	logS: -7.72038	SlogP: 4.75472	Reactive groups: 0

Topological Properties
Globularity: 0.272619	Sterimol/B1: 4.24078	Sterimol/B2: 4.48307	Sterimol/B3: 4.53935
Sterimol/B4: 7.86265	Sterimol/L: 13.032

Surface and Volume Properties
Accessible surface: 551.814	Positive charged surface: 238.827	Negative charged surface: 312.987	Volume: 306.625
Hydrophobic surface: 331.124	Hydrophilic surface: 220.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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.