MMsINC Database Search


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MMsINC code: MMs03828655

Type: Neutral
Formula: C₁₃H₁₂F₃NO₃S

SMILES:

S1CC(=O)N(CC(F)(F)F)C1c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H12F3NO3S/c1-20-12(19)9-4-2-8(3-5-9)11-17(7-13(14,15)16)10(18)6-21-11/h2-5,11H,6-7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3148 kcal/mol

Physical Properties
Molecular Weight: 319.303 g/mol	logS: -3.91119	SlogP: 3.1249	Reactive groups: 0

Topological Properties
Globularity: 0.12598	Sterimol/B1: 2.94131	Sterimol/B2: 4.39275	Sterimol/B3: 4.52807
Sterimol/B4: 5.2172	Sterimol/L: 14.0461

Surface and Volume Properties
Accessible surface: 497.845	Positive charged surface: 263.358	Negative charged surface: 234.487	Volume: 255
Hydrophobic surface: 288.453	Hydrophilic surface: 209.392

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.