MMsINC Database Search


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MMsINC code: MMs03071768

Type: Neutral
Formula: C₁₄H₆Cl₂FNO₂S

SMILES:

Clc1sc(Cl)cc1-c1nc2c(cc(F)cc2)c(c1)C(O)=O

InChI:

InChI=1/C14H6Cl2FNO2S/c15-12-5-9(13(16)21-12)11-4-8(14(19)20)7-3-6(17)1-2-10(7)18-11/h1-5H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6148 kcal/mol

Physical Properties
Molecular Weight: 342.177 g/mol	logS: -6.37783	SlogP: 5.1074	Reactive groups: 0

Topological Properties
Globularity: 0.000620091	Sterimol/B1: 2.12431	Sterimol/B2: 2.31297	Sterimol/B3: 3.53547
Sterimol/B4: 7.8401	Sterimol/L: 14.9352

Surface and Volume Properties
Accessible surface: 491.522	Positive charged surface: 156.596	Negative charged surface: 329.391	Volume: 261.25
Hydrophobic surface: 385.103	Hydrophilic surface: 106.419

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071769
PUBCHEM-ZINC03757229