MMsINC Database Search


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MMsINC code: MMs00109587

Type: Neutral
Formula: C₁₃H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C(F)(F)F)cc1

InChI:

InChI=1/C13H15F3N2O3S/c14-13(15,16)12(19)17-10-4-6-11(7-5-10)22(20,21)18-8-2-1-3-9-18/h4-7H,1-3,8-9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6922 kcal/mol

Physical Properties
Molecular Weight: 336.334 g/mol	logS: -3.33767	SlogP: 2.7819	Reactive groups: 0

Topological Properties
Globularity: 0.066411	Sterimol/B1: 3.03171	Sterimol/B2: 3.8271	Sterimol/B3: 3.89285
Sterimol/B4: 4.83852	Sterimol/L: 16.1395

Surface and Volume Properties
Accessible surface: 519.748	Positive charged surface: 259.088	Negative charged surface: 260.66	Volume: 267.125
Hydrophobic surface: 309.762	Hydrophilic surface: 209.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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.