MMsINC Database Search


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MMsINC code: MMs02148229

Type: Neutral
Formula: C₁₆H₁₂ClF₃N₂O₃S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)COc1ccc(SC(F)(F)F)cc1

InChI:

InChI=1/C16H12ClF3N2O3S/c17-11-3-1-10(2-4-11)15(24)22-21-14(23)9-25-12-5-7-13(8-6-12)26-16(18,19)20/h1-8H,9H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0348 kcal/mol

Physical Properties
Molecular Weight: 404.796 g/mol	logS: -6.55486	SlogP: 4.2118	Reactive groups: 0

Topological Properties
Globularity: 0.00380272	Sterimol/B1: 2.53476	Sterimol/B2: 2.63719	Sterimol/B3: 2.63893
Sterimol/B4: 6.09649	Sterimol/L: 22.158

Surface and Volume Properties
Accessible surface: 620.736	Positive charged surface: 227.994	Negative charged surface: 392.742	Volume: 317.625
Hydrophobic surface: 371.296	Hydrophilic surface: 249.44

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.