MMsINC Database Search


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MMsINC code: MMs00528108

Type: Neutral
Formula: C₁₆H₁₃F₆NO₂S

SMILES:

s1cccc1C(=O)Nc1c(cc(cc1C)C(O)(C(F)(F)F)C(F)(F)F)C

InChI:

InChI=1/C16H13F6NO2S/c1-8-6-10(14(25,15(17,18)19)16(20,21)22)7-9(2)12(8)23-13(24)11-4-3-5-26-11/h3-7,25H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.562 kcal/mol

Physical Properties
Molecular Weight: 397.339 g/mol	logS: -5.41948	SlogP: 6.08074	Reactive groups: 0

Topological Properties
Globularity: 0.0658788	Sterimol/B1: 2.09751	Sterimol/B2: 3.72637	Sterimol/B3: 3.88821
Sterimol/B4: 7.06592	Sterimol/L: 16.197

Surface and Volume Properties
Accessible surface: 544.588	Positive charged surface: 197.804	Negative charged surface: 346.785	Volume: 300.5
Hydrophobic surface: 324.575	Hydrophilic surface: 220.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.