MMsINC Database Search


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MMsINC code: MMs01100405

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂S

SMILES:

Clc1cc(NC(=S)Nc2cc(ccc2C)C(F)(F)F)ccc1

InChI:

InChI=1/C15H12ClF3N2S/c1-9-5-6-10(15(17,18)19)7-13(9)21-14(22)20-12-4-2-3-11(16)8-12/h2-8H,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.899 kcal/mol

Physical Properties
Molecular Weight: 344.788 g/mol	logS: -6.42	SlogP: 5.78762	Reactive groups: 0

Topological Properties
Globularity: 0.0848572	Sterimol/B1: 1.99815	Sterimol/B2: 3.77824	Sterimol/B3: 4.0497
Sterimol/B4: 7.88243	Sterimol/L: 15.262

Surface and Volume Properties
Accessible surface: 534.986	Positive charged surface: 212.768	Negative charged surface: 322.218	Volume: 283.75
Hydrophobic surface: 367.736	Hydrophilic surface: 167.25

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.