MMsINC Database Search


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MMsINC code: MMs00194384

Type: Neutral
Formula: C₁₉H₁₁ClF₃NO₂S₂

SMILES:

Clc1ccc(S(=O)(=O)N2c3cc(ccc3Sc3c2cccc3)C(F)(F)F)cc1

InChI:

InChI=1/C19H11ClF3NO2S2/c20-13-6-8-14(9-7-13)28(25,26)24-15-3-1-2-4-17(15)27-18-10-5-12(11-16(18)24)19(21,22)23/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.634 kcal/mol

Physical Properties
Molecular Weight: 441.881 g/mol	logS: -7.34105	SlogP: 6.6619	Reactive groups: 0

Topological Properties
Globularity: 0.0995523	Sterimol/B1: 3.85616	Sterimol/B2: 4.35037	Sterimol/B3: 6.45907
Sterimol/B4: 7.03032	Sterimol/L: 13.6729

Surface and Volume Properties
Accessible surface: 563.525	Positive charged surface: 175.5	Negative charged surface: 388.025	Volume: 336.875
Hydrophobic surface: 387.203	Hydrophilic surface: 176.322

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.