MMsINC Database Search


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MMsINC code: MMs02148942

Type: Neutral
Formula: C₁₆H₁₀Cl₂F₃N₃O₂S

SMILES:

Clc1c(S(=O)(=O)Nc2ccc(-n3nc(cc3)C(F)(F)F)cc2)cccc1Cl

InChI:

InChI=1/C16H10Cl2F3N3O2S/c17-12-2-1-3-13(15(12)18)27(25,26)23-10-4-6-11(7-5-10)24-9-8-14(22-24)16(19,20)21/h1-9,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0511 kcal/mol

Physical Properties
Molecular Weight: 436.241 g/mol	logS: -5.87868	SlogP: 5.3102	Reactive groups: 0

Topological Properties
Globularity: 0.145849	Sterimol/B1: 2.41673	Sterimol/B2: 3.29728	Sterimol/B3: 5.93186
Sterimol/B4: 6.03507	Sterimol/L: 15.4455

Surface and Volume Properties
Accessible surface: 593.676	Positive charged surface: 184.832	Negative charged surface: 408.844	Volume: 325.25
Hydrophobic surface: 381.567	Hydrophilic surface: 212.109

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.