MMsINC Database Search


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MMsINC code: MMs02383351

Type: Neutral
Formula: C₉H₇F₃O₂S

SMILES:

s1c(ccc1C)C(=O)CC(=O)C(F)(F)F

InChI:

InChI=1/C9H7F3O2S/c1-5-2-3-7(15-5)6(13)4-8(14)9(10,11)12/h2-3H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9064 kcal/mol

Physical Properties
Molecular Weight: 236.213 g/mol	logS: -3.10611	SlogP: 3.18062	Reactive groups: 1

Topological Properties
Globularity: 0.0247059	Sterimol/B1: 2.43039	Sterimol/B2: 2.6369	Sterimol/B3: 2.63942
Sterimol/B4: 5.24484	Sterimol/L: 13.068

Surface and Volume Properties
Accessible surface: 397.217	Positive charged surface: 145.413	Negative charged surface: 251.804	Volume: 182.625
Hydrophobic surface: 225.271	Hydrophilic surface: 171.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02383355 NCID-ZINC04243636	MMs02383352 NCID-ZINC04243636	MMs02383353 NCID-ZINC04243636
MMs02383354 NCID-ZINC04243636