MMsINC Database Search


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MMsINC code: MMs01616539

Type: Neutral
Formula: C₁₉H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C19H20ClFN2O3S/c20-17-8-5-15(13-18(17)27(25,26)23-11-1-2-12-23)19(24)22-10-9-14-3-6-16(21)7-4-14/h3-8,13H,1-2,9-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7943 kcal/mol

Physical Properties
Molecular Weight: 410.897 g/mol	logS: -4.85559	SlogP: 3.23607	Reactive groups: 0

Topological Properties
Globularity: 0.0465609	Sterimol/B1: 3.90195	Sterimol/B2: 3.99683	Sterimol/B3: 4.07591
Sterimol/B4: 5.21685	Sterimol/L: 20.1177

Surface and Volume Properties
Accessible surface: 646.98	Positive charged surface: 352.745	Negative charged surface: 294.234	Volume: 355.375
Hydrophobic surface: 548.796	Hydrophilic surface: 98.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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.