MMsINC Database Search


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MMsINC code: MMs00726060

Type: Neutral
Formula: C₁₄H₉Cl₂F₃N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C14H9Cl2F3N2S/c15-9-4-5-12(11(16)7-9)21-13(22)20-10-3-1-2-8(6-10)14(17,18)19/h1-7H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.725 kcal/mol

Physical Properties
Molecular Weight: 365.206 g/mol	logS: -6.99382	SlogP: 6.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0867838	Sterimol/B1: 3.03475	Sterimol/B2: 3.10941	Sterimol/B3: 5.41318
Sterimol/B4: 5.85955	Sterimol/L: 15.4546

Surface and Volume Properties
Accessible surface: 535.09	Positive charged surface: 169.652	Negative charged surface: 365.438	Volume: 278.875
Hydrophobic surface: 362.728	Hydrophilic surface: 172.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.