MMsINC Database Search


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MMsINC code: MMs00233967

Type: Neutral
Formula: C₁₉H₁₆ClF₂N₂S+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)-c1ccc(SC(F)F)cc1

InChI:

InChI=1/C19H16ClF2N2S/c20-14-5-3-13(4-6-14)17-12-24(18-2-1-11-23(17)18)15-7-9-16(10-8-15)25-19(21)22/h3-10,12,19H,1-2,11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.173 kcal/mol

Physical Properties
Molecular Weight: 377.866 g/mol	logS: -6.02879	SlogP: 6.03237	Reactive groups: 0

Topological Properties
Globularity: 0.0399284	Sterimol/B1: 3.01518	Sterimol/B2: 3.30444	Sterimol/B3: 3.50379
Sterimol/B4: 7.88814	Sterimol/L: 18.8395

Surface and Volume Properties
Accessible surface: 593.575	Positive charged surface: 296.939	Negative charged surface: 296.635	Volume: 332.375
Hydrophobic surface: 450.111	Hydrophilic surface: 143.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.