MMsINC Database Search


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MMsINC code: MMs01337836

Type: Neutral
Formula: C₁₅H₉ClF₂N₂O₂S

SMILES:

Clc1cc2nc(SCC(=O)Nc3cc(F)ccc3F)oc2cc1

InChI:

InChI=1/C15H9ClF2N2O2S/c16-8-1-4-13-12(5-8)20-15(22-13)23-7-14(21)19-11-6-9(17)2-3-10(11)18/h1-6H,7H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3483 kcal/mol

Physical Properties
Molecular Weight: 354.764 g/mol	logS: -6.95871	SlogP: 4.4902	Reactive groups: 0

Topological Properties
Globularity: 0.00676302	Sterimol/B1: 2.40248	Sterimol/B2: 2.70386	Sterimol/B3: 3.72549
Sterimol/B4: 4.28959	Sterimol/L: 19.7353

Surface and Volume Properties
Accessible surface: 563.998	Positive charged surface: 243.106	Negative charged surface: 320.892	Volume: 280
Hydrophobic surface: 439.895	Hydrophilic surface: 124.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.