MMsINC Database Search


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MMsINC code: MMs02917390

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1ccc(cc1C)C

InChI:

InChI=1/C19H21F3N2O2S/c1-14-6-7-18(15(2)12-14)27(25,26)24-10-8-23(9-11-24)17-5-3-4-16(13-17)19(20,21)22/h3-7,12-13H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.666 kcal/mol

Physical Properties
Molecular Weight: 398.449 g/mol	logS: -4.85997	SlogP: 4.14464	Reactive groups: 0

Topological Properties
Globularity: 0.201042	Sterimol/B1: 2.05441	Sterimol/B2: 3.76467	Sterimol/B3: 4.63527
Sterimol/B4: 8.19176	Sterimol/L: 15.1825

Surface and Volume Properties
Accessible surface: 591.046	Positive charged surface: 295.01	Negative charged surface: 296.036	Volume: 343.75
Hydrophobic surface: 423.943	Hydrophilic surface: 167.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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.