MMsINC Database Search


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MMsINC code: MMs01261115

Type: Neutral
Formula: C₁₉H₁₄ClF₃N₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1occc1)C(F)(F)F

InChI:

InChI=1/C19H14ClF3N2O4S/c20-15-8-7-12(19(21,22)23)10-17(15)30(27,28)25-16-6-2-1-5-14(16)18(26)24-11-13-4-3-9-29-13/h1-10,25H,11H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2744 kcal/mol

Physical Properties
Molecular Weight: 458.844 g/mol	logS: -6.50316	SlogP: 5.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0506446	Sterimol/B1: 2.51031	Sterimol/B2: 3.41661	Sterimol/B3: 4.74568
Sterimol/B4: 7.837	Sterimol/L: 18.712

Surface and Volume Properties
Accessible surface: 645.359	Positive charged surface: 239.201	Negative charged surface: 406.158	Volume: 356.75
Hydrophobic surface: 429.639	Hydrophilic surface: 215.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.