MMsINC Database Search


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MMsINC code: MMs02066406

Type: Neutral
Formula: C₁₉H₁₆ClFN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCn3c(ccc3)C2c2ccccc2F)cc1

InChI:

InChI=1/C19H16ClFN2O2S/c20-14-7-9-15(10-8-14)26(24,25)23-13-12-22-11-3-6-18(22)19(23)16-4-1-2-5-17(16)21/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)=79.4285 kcal/mol

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

Topological Properties
Globularity: 0.140907	Sterimol/B1: 2.77543	Sterimol/B2: 3.23378	Sterimol/B3: 4.91099
Sterimol/B4: 7.98571	Sterimol/L: 15.3839

Surface and Volume Properties
Accessible surface: 553.622	Positive charged surface: 277.932	Negative charged surface: 275.69	Volume: 331.125
Hydrophobic surface: 494.534	Hydrophilic surface: 59.088

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.