MMsINC Database Search


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MMsINC code: MMs03116842

Type: Neutral
Formula: C₁₃H₇F₆NO₃S

SMILES:

S(Oc1ncccc1C(F)(F)F)(=O)(=O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C13H7F6NO3S/c14-12(15,16)8-3-5-9(6-4-8)24(21,22)23-11-10(13(17,18)19)2-1-7-20-11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9966 kcal/mol

Physical Properties
Molecular Weight: 371.257 g/mol	logS: -4.64843	SlogP: 4.5099	Reactive groups: 0

Topological Properties
Globularity: 0.0701642	Sterimol/B1: 2.4976	Sterimol/B2: 2.67122	Sterimol/B3: 3.56475
Sterimol/B4: 7.49658	Sterimol/L: 13.7089

Surface and Volume Properties
Accessible surface: 482.085	Positive charged surface: 150.423	Negative charged surface: 331.662	Volume: 251.625
Hydrophobic surface: 224.003	Hydrophilic surface: 258.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.