MMsINC Database Search


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MMsINC code: MMs00054681

Type: Neutral
Formula: C₅H₇F₄NO₂S

SMILES:

S(C(F)(F)C(F)F)CC(N)C(O)=O

InChI:

InChI=1/C5H7F4NO2S/c6-4(7)5(8,9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7385 kcal/mol

Physical Properties
Molecular Weight: 221.174 g/mol	logS: -1.55703	SlogP: 1.8292	Reactive groups: 0

Topological Properties
Globularity: 0.0838507	Sterimol/B1: 2.98894	Sterimol/B2: 3.04513	Sterimol/B3: 3.1659
Sterimol/B4: 4.12576	Sterimol/L: 11.7289

Surface and Volume Properties
Accessible surface: 361.399	Positive charged surface: 154.362	Negative charged surface: 207.036	Volume: 152.125
Hydrophobic surface: 61.0758	Hydrophilic surface: 300.3232

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.