MMsINC Database Search


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MMsINC code: MMs02768416

Type: Neutral
Formula: C₂₂H₂₁ClFN₃O₃S

SMILES:

Clc1cccc(F)c1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1cccnc1

InChI:

InChI=1/C22H21ClFN3O3S/c1-16-7-9-18(10-8-16)31(29,30)27(14-19-20(23)5-2-6-21(19)24)15-22(28)26-13-17-4-3-11-25-12-17/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)=70.6002 kcal/mol

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

Topological Properties
Globularity: 0.0917541	Sterimol/B1: 2.40508	Sterimol/B2: 2.6545	Sterimol/B3: 5.18892
Sterimol/B4: 11.8131	Sterimol/L: 15.9321

Surface and Volume Properties
Accessible surface: 688.833	Positive charged surface: 397.734	Negative charged surface: 291.099	Volume: 403.125
Hydrophobic surface: 594.538	Hydrophilic surface: 94.295

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.