MMsINC Database Search


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MMsINC code: MMs00280841

Type: Neutral
Formula: C₁₁H₁₁Cl₃FN₃O₂S

SMILES:

ClC(Cl)(Cl)C(NC(=O)CF)NC(=S)Nc1ccccc1O

InChI:

InChI=1/C11H11Cl3FN3O2S/c12-11(13,14)9(17-8(20)5-15)18-10(21)16-6-3-1-2-4-7(6)19/h1-4,9,19H,5H2,(H,17,20)(H2,16,18,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.297 kcal/mol

Physical Properties
Molecular Weight: 374.651 g/mol	logS: -5.06763	SlogP: 2.8805	Reactive groups: 1

Topological Properties
Globularity: 0.0619557	Sterimol/B1: 3.01354	Sterimol/B2: 3.4198	Sterimol/B3: 3.42425
Sterimol/B4: 7.28494	Sterimol/L: 14.0282

Surface and Volume Properties
Accessible surface: 539.752	Positive charged surface: 216.141	Negative charged surface: 323.61	Volume: 284.625
Hydrophobic surface: 191.736	Hydrophilic surface: 348.016

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.