MMsINC Database Search


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MMsINC code: MMs02100916

Type: Neutral
Formula: C₁₇H₁₀F₃NO₃S

SMILES:

S1\C(=C/c2ccccc2Oc2cc(ccc2)C(F)(F)F)\C(=O)NC1=O

InChI:

InChI=1/C17H10F3NO3S/c18-17(19,20)11-5-3-6-12(9-11)24-13-7-2-1-4-10(13)8-14-15(22)21-16(23)25-14/h1-9H,(H,21,22,23)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3771 kcal/mol

Physical Properties
Molecular Weight: 365.331 g/mol	logS: -5.92992	SlogP: 5.1331	Reactive groups: 0

Topological Properties
Globularity: 0.0852551	Sterimol/B1: 2.47866	Sterimol/B2: 3.03532	Sterimol/B3: 5.21857
Sterimol/B4: 7.68744	Sterimol/L: 16.7799

Surface and Volume Properties
Accessible surface: 554.985	Positive charged surface: 225.956	Negative charged surface: 329.029	Volume: 292.75
Hydrophobic surface: 283.474	Hydrophilic surface: 271.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.