MMsINC Database Search


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MMsINC code: MMs01384350

Type: Neutral
Formula: C₁₅H₁₇F₃N₂O₂S

SMILES:

S(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C1CCCC1

InChI:

InChI=1/C15H17F3N2O2S/c16-10-5-6-11(15(18)14(10)17)20-12(21)7-19-13(22)8-23-9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3034 kcal/mol

Physical Properties
Molecular Weight: 346.373 g/mol	logS: -4.59228	SlogP: 2.8344	Reactive groups: 0

Topological Properties
Globularity: 0.0227412	Sterimol/B1: 2.75826	Sterimol/B2: 3.2517	Sterimol/B3: 3.87983
Sterimol/B4: 4.96727	Sterimol/L: 19.6741

Surface and Volume Properties
Accessible surface: 581.453	Positive charged surface: 349.012	Negative charged surface: 232.442	Volume: 293.375
Hydrophobic surface: 462.319	Hydrophilic surface: 119.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.