MMsINC Database Search


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MMsINC code: MMs03534251

Type: Neutral
Formula: C₂₁H₁₃F₃N₂O₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(Oc2ncc(cc2)C(F)(F)F)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C21H13F3N2O3S/c22-21(23,24)16-8-11-20(26-14-16)29-17-9-6-15(7-10-17)12-19(13-25)30(27,28)18-4-2-1-3-5-18/h1-12,14H/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.737 kcal/mol

Physical Properties
Molecular Weight: 430.406 g/mol	logS: -6.13459	SlogP: 5.54258	Reactive groups: 0

Topological Properties
Globularity: 0.0473771	Sterimol/B1: 2.53648	Sterimol/B2: 4.16193	Sterimol/B3: 4.28947
Sterimol/B4: 5.78602	Sterimol/L: 20.2144

Surface and Volume Properties
Accessible surface: 657.796	Positive charged surface: 279.589	Negative charged surface: 378.207	Volume: 356.75
Hydrophobic surface: 440.129	Hydrophilic surface: 217.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.