MMsINC Database Search


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MMsINC code: MMs03700568

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1NCC

InChI:

InChI=1/C16H14ClF3N2O3S/c1-2-21-13-8-7-12(26(24,25)16(18,19)20)9-14(13)22-15(23)10-3-5-11(17)6-4-10/h3-9,21H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.474 kcal/mol

Physical Properties
Molecular Weight: 406.812 g/mol	logS: -5.49247	SlogP: 4.7375	Reactive groups: 0

Topological Properties
Globularity: 0.057307	Sterimol/B1: 2.44403	Sterimol/B2: 3.15804	Sterimol/B3: 3.47108
Sterimol/B4: 10.5258	Sterimol/L: 16.0357

Surface and Volume Properties
Accessible surface: 608.937	Positive charged surface: 243.09	Negative charged surface: 365.847	Volume: 319
Hydrophobic surface: 379.604	Hydrophilic surface: 229.333

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.