MMsINC Database Search


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MMsINC code: MMs02066452

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCn3c(ccc3)C2c2ccc(F)cc2)cc1

InChI:

InChI=1/C19H16ClFN2O2S/c20-15-5-9-17(10-6-15)26(24,25)23-13-12-22-11-1-2-18(22)19(23)14-3-7-16(21)8-4-14/h1-11,19H,12-13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.176 kcal/mol

Physical Properties
Molecular Weight: 390.866 g/mol	logS: -4.5025	SlogP: 4.4364	Reactive groups: 0

Topological Properties
Globularity: 0.13805	Sterimol/B1: 2.41729	Sterimol/B2: 4.72227	Sterimol/B3: 5.26882
Sterimol/B4: 6.90725	Sterimol/L: 15.4746

Surface and Volume Properties
Accessible surface: 555.475	Positive charged surface: 271.434	Negative charged surface: 284.041	Volume: 332.25
Hydrophobic surface: 497.725	Hydrophilic surface: 57.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.