MMsINC Database Search


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MMsINC code: MMs02109343

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccccc2)CC1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C19H19F3N2O3S/c20-19(21,22)15-7-4-8-17(13-15)28(26,27)24-11-9-16(10-12-24)23-18(25)14-5-2-1-3-6-14/h1-8,13,16H,9-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8013 kcal/mol

Physical Properties
Molecular Weight: 412.432 g/mol	logS: -4.84784	SlogP: 3.6	Reactive groups: 0

Topological Properties
Globularity: 0.0507235	Sterimol/B1: 3.54413	Sterimol/B2: 3.66204	Sterimol/B3: 4.56359
Sterimol/B4: 4.68132	Sterimol/L: 19.6839

Surface and Volume Properties
Accessible surface: 628.531	Positive charged surface: 300.344	Negative charged surface: 328.187	Volume: 347.625
Hydrophobic surface: 437.258	Hydrophilic surface: 191.273

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.