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OAKWOOD-ZINC04243670

MMsINC code: MMs02548889

Type: Tautomer
Formula: C₉H₈F₂O₂S

SMILES:

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

InChI:

InChI=1/C9H8F2O2S/c1-5-2-3-8(14-5)6(12)4-7(13)9(10)11/h2-3,9H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3246 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 218.223 g/mol	logS: -2.55123	SlogP: 2.88342	Reactive groups: 1

Topological Properties
Globularity: 0.0217896	Sterimol/B1: 2.42412	Sterimol/B2: 2.51146	Sterimol/B3: 2.56149
Sterimol/B4: 5.23847	Sterimol/L: 13.4085

Surface and Volume Properties
Accessible surface: 390.622	Positive charged surface: 175.236	Negative charged surface: 215.386	Volume: 178.625
Hydrophobic surface: 246.673	Hydrophilic surface: 143.949

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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Parent related molecule:

MMs02548888
OAKWOOD-ZINC04243670