MMsINC Database Search


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MMsINC code: MMs02781324

Type: Neutral
Formula: C₂₁H₁₈Cl₂FN₃O₃S

SMILES:

Clc1cccc(F)c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H18Cl2FN3O3S/c22-16-4-6-17(7-5-16)31(29,30)27(13-18-19(23)2-1-3-20(18)24)14-21(28)26-12-15-8-10-25-11-9-15/h1-11H,12-14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6941 kcal/mol

Physical Properties
Molecular Weight: 482.363 g/mol	logS: -5.51223	SlogP: 4.5676	Reactive groups: 0

Topological Properties
Globularity: 0.121144	Sterimol/B1: 2.26343	Sterimol/B2: 3.35604	Sterimol/B3: 6.10502
Sterimol/B4: 8.56069	Sterimol/L: 16.9419

Surface and Volume Properties
Accessible surface: 672.19	Positive charged surface: 345.605	Negative charged surface: 326.585	Volume: 402.125
Hydrophobic surface: 557.298	Hydrophilic surface: 114.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.