MMsINC Database Search


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

MMsINC code: MMs01507479

Type: Neutral
Formula: C₁₄H₁₃F₂NO₃S

SMILES:

s1cccc1CNC(=O)c1cc(OC)c(OC(F)F)cc1

InChI:

InChI=1/C14H13F2NO3S/c1-19-12-7-9(4-5-11(12)20-14(15)16)13(18)17-8-10-3-2-6-21-10/h2-7,14H,8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.157 kcal/mol

Physical Properties
Molecular Weight: 313.324 g/mol	logS: -3.29021	SlogP: 3.9744	Reactive groups: 0

Topological Properties
Globularity: 0.0347535	Sterimol/B1: 1.969	Sterimol/B2: 3.30464	Sterimol/B3: 3.90649
Sterimol/B4: 7.5729	Sterimol/L: 15.0918

Surface and Volume Properties
Accessible surface: 533.552	Positive charged surface: 288.295	Negative charged surface: 245.256	Volume: 264.25
Hydrophobic surface: 390.328	Hydrophilic surface: 143.224

Pharmacophoric Properties
Hydrogen bond donors: 1	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.