MMsINC Database Search


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

MMsINC code: MMs01408765

Type: Neutral
Formula: C₁₈H₁₆F₃NO₄S

SMILES:

s1c-2c(cc1C(OCC(=O)NCC(F)(F)F)=O)CCc1cc(OC)ccc1-2

InChI:

InChI=1/C18H16F3NO4S/c1-25-12-4-5-13-10(6-12)2-3-11-7-14(27-16(11)13)17(24)26-8-15(23)22-9-18(19,20)21/h4-7H,2-3,8-9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.49 kcal/mol

Physical Properties
Molecular Weight: 399.389 g/mol	logS: -5.80675	SlogP: 3.77744	Reactive groups: 0

Topological Properties
Globularity: 0.011039	Sterimol/B1: 2.00622	Sterimol/B2: 2.73472	Sterimol/B3: 3.16176
Sterimol/B4: 8.41409	Sterimol/L: 20.3875

Surface and Volume Properties
Accessible surface: 642.032	Positive charged surface: 352.844	Negative charged surface: 289.188	Volume: 327
Hydrophobic surface: 430.624	Hydrophilic surface: 211.408

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.