MMsINC Database Search


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MMsINC code: MMs01431368

Type: Neutral
Formula: C₁₈H₁₂ClF₃N₂O₄S₂

SMILES:

Clc1c(F)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(F)cc1F

InChI:

InChI=1/C18H12ClF3N2O4S2/c19-16-14(20)10-15(21)18(17(16)22)30(27,28)24-12-6-8-13(9-7-12)29(25,26)23-11-4-2-1-3-5-11/h1-10,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1032 kcal/mol

Physical Properties
Molecular Weight: 476.883 g/mol	logS: -6.32779	SlogP: 4.3589	Reactive groups: 0

Topological Properties
Globularity: 0.140008	Sterimol/B1: 3.10161	Sterimol/B2: 4.03231	Sterimol/B3: 5.43255
Sterimol/B4: 6.8034	Sterimol/L: 15.9011

Surface and Volume Properties
Accessible surface: 626.613	Positive charged surface: 254.286	Negative charged surface: 372.327	Volume: 354.5
Hydrophobic surface: 469.107	Hydrophilic surface: 157.506

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.