MMsINC Database Search


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

MMsINC code: MMs00921075

Type: Neutral
Formula: C₁₇H₁₃F₂N₃OS

SMILES:

S(CC(=O)Nc1ccc(F)cc1F)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C17H13F2N3OS/c18-12-6-7-14(13(19)8-12)21-16(23)10-24-17-20-9-15(22-17)11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0713 kcal/mol

Physical Properties
Molecular Weight: 345.373 g/mol	logS: -6.59381	SlogP: 4.0857	Reactive groups: 0

Topological Properties
Globularity: 0.00851509	Sterimol/B1: 2.47965	Sterimol/B2: 2.80343	Sterimol/B3: 2.82799
Sterimol/B4: 7.35819	Sterimol/L: 19.3026

Surface and Volume Properties
Accessible surface: 581.453	Positive charged surface: 294.554	Negative charged surface: 286.9	Volume: 301.25
Hydrophobic surface: 439.283	Hydrophilic surface: 142.17

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.