MMsINC Database Search


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MMsINC code: MMs01509215

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1ccc(F)c(F)c1F

InChI:

InChI=1/C18H17F3N2O4S/c1-11-2-3-12(10-15(11)28(25,26)23-6-8-27-9-7-23)18(24)22-14-5-4-13(19)16(20)17(14)21/h2-5,10H,6-9H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.74 kcal/mol

Physical Properties
Molecular Weight: 414.404 g/mol	logS: -4.60532	SlogP: 2.68552	Reactive groups: 0

Topological Properties
Globularity: 0.0309473	Sterimol/B1: 2.56784	Sterimol/B2: 3.20972	Sterimol/B3: 4.0114
Sterimol/B4: 7.21653	Sterimol/L: 18.4374

Surface and Volume Properties
Accessible surface: 597.47	Positive charged surface: 323.753	Negative charged surface: 273.717	Volume: 333
Hydrophobic surface: 498.338	Hydrophilic surface: 99.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.