MMsINC Database Search


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MMsINC code: MMs01511867

Type: Neutral
Formula: C₁₈H₁₈ClF₃N₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C18H18ClF3N2O3S/c1-3-24(4-2)28(26,27)14-9-10-16(19)15(11-14)17(25)23-13-7-5-12(6-8-13)18(20,21)22/h5-11H,3-4H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6703 kcal/mol

Physical Properties
Molecular Weight: 434.866 g/mol	logS: -5.71369	SlogP: 4.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0397062	Sterimol/B1: 2.37901	Sterimol/B2: 2.46575	Sterimol/B3: 5.30441
Sterimol/B4: 8.09385	Sterimol/L: 18.2394

Surface and Volume Properties
Accessible surface: 628.077	Positive charged surface: 274.729	Negative charged surface: 353.348	Volume: 357
Hydrophobic surface: 407.773	Hydrophilic surface: 220.304

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.