MMsINC Database Search


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MMsINC code: MMs02621103

Type: Neutral
Formula: C₁₆H₁₃ClF₂N₂O₂S

SMILES:

Clc1cc(ccc1C)C(=O)NC(=S)Nc1ccccc1OC(F)F

InChI:

InChI=1/C16H13ClF2N2O2S/c1-9-6-7-10(8-11(9)17)14(22)21-16(24)20-12-4-2-3-5-13(12)23-15(18)19/h2-8,15H,1H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.122 kcal/mol

Physical Properties
Molecular Weight: 370.807 g/mol	logS: -5.84737	SlogP: 4.79652	Reactive groups: 0

Topological Properties
Globularity: 0.0243403	Sterimol/B1: 3.24516	Sterimol/B2: 3.43412	Sterimol/B3: 4.44078
Sterimol/B4: 5.34504	Sterimol/L: 17.3485

Surface and Volume Properties
Accessible surface: 575.828	Positive charged surface: 266.125	Negative charged surface: 309.702	Volume: 304.625
Hydrophobic surface: 386.628	Hydrophilic surface: 189.2

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.