MMsINC Database Search


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MMsINC code: MMs01435468

Type: Neutral
Formula: C₁₅H₉ClF₂N₂O₂S

SMILES:

Clc1cc2oc(SCC(=O)Nc3ccc(F)cc3F)nc2cc1

InChI:

InChI=1/C15H9ClF2N2O2S/c16-8-1-3-12-13(5-8)22-15(20-12)23-7-14(21)19-11-4-2-9(17)6-10(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)=57.422 kcal/mol

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

Topological Properties
Globularity: 0.00679554	Sterimol/B1: 2.16721	Sterimol/B2: 2.63645	Sterimol/B3: 3.01775
Sterimol/B4: 5.62582	Sterimol/L: 18.9383

Surface and Volume Properties
Accessible surface: 557.481	Positive charged surface: 241.107	Negative charged surface: 316.374	Volume: 281.25
Hydrophobic surface: 435.994	Hydrophilic surface: 121.487

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.