MMsINC Database Search


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MMsINC code: MMs02066478

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)N2CCn3c(ccc3)C2c2ccc(F)cc2)ccc1

InChI:

InChI=1/C19H16ClFN2O2S/c20-15-3-1-4-17(13-15)26(24,25)23-12-11-22-10-2-5-18(22)19(23)14-6-8-16(21)9-7-14/h1-10,13,19H,11-12H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0421 kcal/mol

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

Topological Properties
Globularity: 0.210739	Sterimol/B1: 3.45798	Sterimol/B2: 5.36126	Sterimol/B3: 5.38816
Sterimol/B4: 5.75605	Sterimol/L: 14.3353

Surface and Volume Properties
Accessible surface: 563.898	Positive charged surface: 266.719	Negative charged surface: 297.179	Volume: 334.75
Hydrophobic surface: 487.177	Hydrophilic surface: 76.721

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.