MMsINC Database Search


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MMsINC code: MMs02768417

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O₃S

SMILES:

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

InChI:

InChI=1/C22H21ClFN3O3S/c1-16-5-7-18(8-6-16)31(29,30)27(14-19-20(23)3-2-4-21(19)24)15-22(28)26-13-17-9-11-25-12-10-17/h2-12H,13-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0375 kcal/mol

Physical Properties
Molecular Weight: 461.945 g/mol	logS: -5.25186	SlogP: 4.22262	Reactive groups: 0

Topological Properties
Globularity: 0.0961368	Sterimol/B1: 2.41802	Sterimol/B2: 2.54001	Sterimol/B3: 5.21221
Sterimol/B4: 12.3374	Sterimol/L: 15.859

Surface and Volume Properties
Accessible surface: 688.629	Positive charged surface: 402.648	Negative charged surface: 285.981	Volume: 406.125
Hydrophobic surface: 594.496	Hydrophilic surface: 94.133

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: 1

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Ions/Tautomers related molecules: no related molecules available.