MMsINC Database Search


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MMsINC code: MMs02774646

Type: Neutral
Formula: C₁₈H₁₄ClFN₂O₄S₂

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)ccc1

InChI:

InChI=1/C18H14ClFN2O4S2/c19-13-2-1-3-16(12-13)22-28(25,26)18-10-6-15(7-11-18)21-27(23,24)17-8-4-14(20)5-9-17/h1-12,21-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2044 kcal/mol

Physical Properties
Molecular Weight: 440.903 g/mol	logS: -5.73783	SlogP: 4.0807	Reactive groups: 0

Topological Properties
Globularity: 0.140945	Sterimol/B1: 3.36287	Sterimol/B2: 3.96155	Sterimol/B3: 5.94636
Sterimol/B4: 6.60413	Sterimol/L: 15.0755

Surface and Volume Properties
Accessible surface: 627.999	Positive charged surface: 259.582	Negative charged surface: 368.417	Volume: 349.875
Hydrophobic surface: 464.89	Hydrophilic surface: 163.109

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.